chemical information ontology (cheminf) - information entities about chemical entities

IRI:
http://semanticchemistry.github.io/semanticchemistry/ontology/cheminf.owl
Current version:
2.0
Contributors:
Colin Batchelor
Cristian Munteanu
Egon Willighagen
Evan Bolton
Gang Fu
Janna Hastings
Leonid Chepelev
Mark Davies
Michel Dumontier
Imported Ontologies:
http://purl.obolibrary.org/obo/iao.owl (visualise it with LODE)
http://semanticchemistry.github.io/semanticchemistry/ontology/cdk.owl (visualise it with LODE)
http://semanticchemistry.github.io/semanticchemistry/ontology/cheminf-algorithms.owl (visualise it with LODE)
http://semanticchemistry.github.io/semanticchemistry/ontology/cheminf-core.owl (visualise it with LODE)
http://semanticchemistry.github.io/semanticchemistry/ontology/cheminf-external.owl (visualise it with LODE)
Other visualisation:
Ontology source
http://creativecommons.org/licenses/by/3.0

Abstract

The chemical information ontology (cheminf) describes information entities about chemical entities. It provides qualitative and quantitative attributes to richly describe chemicals.

Table of Content

  1. Classes
  2. Object Properties
  3. Data Properties
  4. Annotation Properties
  5. Namespace Declarations

Classes

acceptor field atoms (Boehm,Klebe)c back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_001512

has super-classes
c h e m i n f 000087
Counts the number of acceptor field atoms for a carbonyl oxygen probe using force field based definition.

acceptors or donors field atoms (Boehm,Klebe)c back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_001514

has super-classes
c h e m i n f 000087
Counts the number of acceptor/donor field atoms for a carbonyl oxygen or amino hydrogen probe.

ACD/Labs PhysChem software libraryc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000320

has super-classes
software libraryc
has sub-classes
ACD/Labs PhysChem software library version 12.01c

ACD/Labs PhysChem software library version 12.01c back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000328

has super-classes
ACD/Labs PhysChem software libraryc

algorithm to interpret a connection tablec back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000552

This may of course not be successful!
has super-classes
i a o 0000064c
An algorithm that specifies how to take a connection table and convert it into a representation of a molecule.

ALogP calculated by Pipeline Pilotc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000305

has super-classes
c h e m i n f 000295
is output ofop some c h e m i n f 000138c and (r o 0000057op some c h e m i n f 000103c and (b f o 0000050 some Pipeline Pilot libraryc) and (c h e m i n f 000047op some Ghose/Crippen ALogP calculation algorithmc))

aromatic cycle countc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000381

has super-classes
cycle countc

atmospheric OH rate constantc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000434

has super-classes
c h e m i n f 000025
i a o 0000136op some c h e m i n f 000266c
A physical descriptor for the rate constant of a reaction of a chemical entity with OH. This is used to describe the atmospheric behaviour (i.e. stability) of the entity.

autoignition temperature descriptorc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000444

has super-classes
c h e m i n f 000025
i a o 0000136op some c h e m i n f 000266c
A physical descriptor of the lowest temperature at a substance will spontaneously ignite in a normal atmosphere without an external source of ignition.

average molecular weight calculated by RDKit software library version 2015_09_2c back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000807

has super-classes
c h e m i n f 000216
is output ofop some c h e m i n f 000138c and (r o 0000057op some c h e m i n f 000103c and (b f o 0000050 some RDKit software library version 2015_09_2c))

average molecular weight descriptor calculated by ACD/Labs PhysChem software library version 12.01c back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000484

has super-classes
c h e m i n f 000216

BCUTc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_001500

has super-classes
c h e m i n f 000092
Eigenvalue based descriptor noted for its utility in chemical diversity.

bioconcentration factor at pH 5.5 calculated by ACD/Labs PhysChem software library version 12.01c back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000365

has super-classes
c h e m i n f 000414
is output ofop some execution of ACD/Labs PhysChem software library version 12.01c
Bioconcentration factor at pH 7.4 that has been calculated by ACD/Labs PhysChem software library version 12.01.

bioconcentration factor at pH 7.4 calculated by ACD/Labs PhysChem software library version 12.01c back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000366

has super-classes
c h e m i n f 000414
is output ofop some execution of ACD/Labs PhysChem software library version 12.01c
Bioconcentration factor at pH 7.4 that has been calculated by ACD/Labs PhysChem software library version 12.01.

Boiling point at 760 mmHg pressure calculated by ACD/Labs PhysChem software library version 12.01c back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000347

has super-classes
c h e m i n f 000257
is output ofop some execution of ACD/Labs PhysChem software library version 12.01c
The boiling point of a substance at 760 mmHg pressure that has been calculated by ACD/Labs PhysChem software library version 12.01.

bond partial pi chargec back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_001501

has super-classes
c h e m i n f 000087
Descriptor that calculates bond-pi Partial charge of a bond by determining the difference the Partial Pi Charge on atoms A and B of a bond (based in Gasteiger Charge).

bond partial sigma chargec back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_001502

has super-classes
c h e m i n f 000087
Descriptor that calculates bond-sigma Partial charge of a bond.

bond partial total chargec back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_001503

has super-classes
c h e m i n f 000087
Descriptor that calculates bond-total Partial charge of a bond.

bond sigma electronegativityc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_001504

has super-classes
c h e m i n f 000087
Descriptor that calculates of bond-Polarizability of a bond by determining the difference the Sigma electronegativity on atoms A and B of a bond.

bonds to Atomc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_001505

This is the shortest distance between a pair of atoms in a graph, defined as the number of edges in the shortest path between the atom pair in the molecular graph.
has super-classes
c h e m i n f 000092
Descriptor based on the number of bonds on the shortest path between two atoms (topological distance).

c h e m i n f 000014c back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000014

has super-classes
i a o 0000098c

c h e m i n f 000017c back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000017

has super-classes
i a o 0000030c

c h e m i n f 000044c back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000044

is equivalent to
o b i 0000312 some chemical name validationc
has sub-classes
ChEBI namec, ChemSpider validated synonymc

c h e m i n f 000058c back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000058

has super-classes
filec

c h e m i n f 000086c back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000086

has super-classes
b f o 0000019c

c h e m i n f 000103c back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000103

has super-classes
software modulec

c h e m i n f 000123c back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000123

has super-classes
c h e m i n f 000143op some b f o 0000020c
has sub-classes
numeric chemical descriptorc, textual chemical descriptorc

c h e m i n f 000138c back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000138

has super-classes
o b i 0000011c
r o 0000057op some software applicationc

c h e m i n f 000144c back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000144

has super-classes
i a o 0000064c

c h e m i n f 000147c back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000147

has super-classes
has outputop some i a o 0000027c
has inputop some parameter data itemc

c h e m i n f 000404c back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000404

has super-classes
b f o 0000016c

Cactvs software libraryc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000385

has super-classes
software libraryc
has sub-classes
Cactvs software library version 3.408c

Cactvs software library version 3.408c back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000386

has super-classes
Cactvs software libraryc

canonical smiles generated by OEChemc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000376

has super-classes
c h e m i n f 000007
is output ofop some c h e m i n f 000138c and (r o 0000057op some c h e m i n f 000103c and (b f o 0000050 some OEChem software library version 1.9.0c))

carbon connectivity index (order 0)c back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_001534

has super-classes
c h e m i n f 000092
Descriptor that calculates the carbon connectivity index (order 0).

carbon connectivity index (order 1)c back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_001537

has super-classes
c h e m i n f 000092
Descriptor that calculates carbon connectivity index (order 1).

carbon typesc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_001533

C1SP1, C2SP1, C1SP2, C2SP2, C3SP2, C1SP3, C2SP3, C3SP3, C4SP3
has super-classes
c h e m i n f 000092
Characterizes the carbon connectivity in terms of hybridization

ChEBI namec back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000550

has super-classes
c h e m i n f 000044c

chemical database identifierc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000464

has super-classes
i a o 0000577
c h e m i n f 000061
has sub-classes
LipidMaps identifierc, MolMeDB identifierc, National Service Center numberc, PDB ligand identifierc, PDB structure identifierc, RTECS identifierc, SwissLipids identifierc, Unique Ingredient Identifierc, validated chemical database identifierc

chemical entityc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000000

has super-classes
b f o 0000040c
A chemical entity is any molecular entity or chemical substance.

chemical name deprecationc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000473

has super-classes
CRID registry curationc
r o 0000057op some c h e m i n f 000043

chemical name devalidationc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000470

has super-classes
CRID registry curationc
r o 0000057op some c h e m i n f 000043

chemical name validationc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000472

has super-classes
CRID registry curationc
r o 0000057op some c h e m i n f 000043

ChemSpider titlec back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000476

has super-classes
ChemSpider validated synonymc

ChemSpider unvalidated synonymc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000466

has super-classes
c h e m i n f 000043

ChemSpider validated synonymc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000465

has super-classes
c h e m i n f 000044c
has sub-classes
ChemSpider titlec

chi chain indicesc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_001506

It utilizes the graph isomorphism code of the CDK to find fragments matching SMILES strings representing the fragments corresponding to each type of chain.
has super-classes
c h e m i n f 000092
Evluates the simple and valence chi chain descriptors (Kier and Hall) of orders 3, 4, 5, 6 and 7.

chi cluster indicesc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_001507

It utilizes the graph isomorphism code of the CDK to find fragments matching SMILES strings representing the fragments corresponding to each type of chain.
has super-classes
c h e m i n f 000092
Evluates the simple and valence chi cluster descriptors (Kier and Hall) of orders 3, 4,5 and 6.

chi path indicesc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_001508

It utilizes the graph isomorphism code of the CDK to find fragments matching SMILES strings representing the fragments corresponding to each type of chain.
has super-classes
c h e m i n f 000092
Evaluates the Kier and Hall Chi path indices of orders 0,1,2,3,4,5,6 and 7.

chi path-cluster indicesc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_001509

It utilizes the graph isomorphism code of the CDK to find fragments matching SMILES strings representing the fragments corresponding to each type of chain.
has super-classes
c h e m i n f 000092
Evaluates the Kier and Hall Chi path cluster indices of orders 4,5 and 6.

connection table interpretation errorc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000556

has super-classes
c h e m i n f 000507
c h e m i n f 000606op some algorithm to interpret a connection tablec

connection table interpretation information data itemc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000558

has super-classes
information data itemc
c h e m i n f 000606op some algorithm to interpret a connection tablec

connection table interpretation warningc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000555

has super-classes
c h e m i n f 000506
c h e m i n f 000606op some algorithm to interpret a connection tablec

covalent unit count generated by pubchem software libraryc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000369

has super-classes
c h e m i n f 000280
is output ofop some c h e m i n f 000138c and (r o 0000057op some c h e m i n f 000103c and (b f o 0000050 some PubChem software library version 2.1c))

CRID deprecationc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000474

This can be done automatically; it does not need a person bearing a curator role.
has super-classes
CRID registry curationc
r o 0000057op some i a o 0000577

CRID devalidationc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000475

has super-classes
CRID registry curationc
r o 0000057op some i a o 0000577

CRID registry curationc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000471

has super-classes
o b i 0000011c
r o 0000057op some i a o 0000579
has sub-classes
CRID deprecationc, CRID devalidationc, CRID validationc, chemical name deprecationc, chemical name devalidationc, chemical name validationc

CRID validationc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000469

has super-classes
CRID registry curationc
r o 0000057op some i a o 0000577

curator rolec back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000468

has super-classes
b f o 0000023

cycle countc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000380

has super-classes
c h e m i n f 000209
has sub-classes
aromatic cycle countc

defined atom stereocenter count generated by the pubchem software libraryc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000370

has super-classes
c h e m i n f 000206
is output ofop some c h e m i n f 000138c and (r o 0000057op some c h e m i n f 000103c and (b f o 0000050 some PubChem software library version 2.1c))

defined bond stereocenter count generated by pubchem software libraryc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000371

has super-classes
c h e m i n f 000214
is output ofop some c h e m i n f 000138c and (r o 0000057op some c h e m i n f 000103c and (b f o 0000050 some PubChem software library version 2.1c))

density calculated by ACD/Labs PhysChem software library version 12.01c back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000359

has super-classes
c h e m i n f 000416
is output ofop some execution of ACD/Labs PhysChem software library version 12.01c
Density that has been calculated by ACD/Labs PhysChem software library version 12.01.

distance to atomc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_001540

has super-classes
c h e m i n f 000093
Descriptor that calculates the 3D distance between two atoms.

donor field atoms (Boehm,Klebe)c back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_001515

has super-classes
c h e m i n f 000087
Counts the number of donor field atoms for an amino hydrogen probe.

drug trade namec back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000561

has super-classes
c h e m i n f 000043

effective polarizabilityc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_001541

EffectiveAtomPolarizabilityDescriptor, effAtomPol
has super-classes
c h e m i n f 000087
Descriptor that calculates the effective polarizability of a given heavy atom.

energy band gapc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000487

has super-classes
c h e m i n f 000016

enthalpy of vaporization calculated by ACD/Labs PhysChem software library version 12.01c back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000361

has super-classes
c h e m i n f 000418
is output ofop some execution of ACD/Labs PhysChem software library version 12.01c
Enthalpy of vaporization that has been calculated by ACD/Labs PhysChem software library version 12.01.

Ertl polar surface area calculation algorithmc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000306

has super-classes
c h e m i n f 000450c

evaporation rate descriptorc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000443

has super-classes
c h e m i n f 000025
i a o 0000136op some c h e m i n f 000266c
A physical descriptor of the rate of evaporation of a liquid under standard conditions.

exact mass calculated by pubchem software libraryc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000338

has super-classes
c h e m i n f 000217
is output ofop some c h e m i n f 000138c and (r o 0000057op some c h e m i n f 000103c and (b f o 0000050 some PubChem software library version 2.1c))

execution of ACD/Labs PhysChem software library version 12.01c back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000354

is equivalent to
c h e m i n f 000138c and (r o 0000057op some c h e m i n f 000103c and (b f o 0000050 some Pipeline Pilot libraryc))
A parameterized software execution of ACD/Labs PhysChem software library version 12.01. This refers to a particular run of the software.

execution of GGA Indigoc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000357

is equivalent to
c h e m i n f 000138c and (r o 0000057op some c h e m i n f 000103c and (b f o 0000050 some GGA Indigoc))
A parameterized software execution of GGA Indigo. This refers to a particular run of the software.

execution of Pipeline Pilotc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000355

is equivalent to
c h e m i n f 000138c and (r o 0000057op some c h e m i n f 000103c and (b f o 0000050 some ACD/Labs PhysChem software library version 12.01c))
A parameterized software execution of Pipeline Pilot. This refers to a particular run of the software.

filec back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000057

has super-classes
i a o 0000310c
has sub-classes
c h e m i n f 000058c

flash point calculated by ACD/Labs PhysChem software library version 12.01c back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000360

has super-classes
c h e m i n f 000417
is output ofop some execution of ACD/Labs PhysChem software library version 12.01c
Flash point that has been calculated by ACD/Labs PhysChem software library version 12.01.

freezing point descriptorc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000432

has super-classes
c h e m i n f 000025
i a o 0000136op some c h e m i n f 000266c
A descriptor that indicates the temperature at which a chemical substance undergoes a state transition from gas or liquid to solid, under standard conditions.

GGA Indigoc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000356

has super-classes
software libraryc
GGA Indigoc
has sub-classes
GGA Indigoc

Ghose/Crippen ALogP calculation algorithmc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000221

has super-classes
c h e m i n f 000450c

gravitational indexc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_001510

has super-classes
c h e m i n f 000093
has sub-classes
gravitational index (square and cube roots)c
Descriptor characterizing the mass distribution of the molecule.

gravitational index (square and cube roots)c back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_001511

has super-classes
gravitational indexc
Descriptor characterizing the mass distribution of the molecule as the square or cube root of the gravitational index.

group of an atomc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000516

has super-classes
c h e m i n f 000136
Descriptor that returns the group in the periodic table of a given atom.

heavy atom count generated by pubchem software libraryc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000373

has super-classes
c h e m i n f 000300
is output ofop some c h e m i n f 000138c and (r o 0000057op some c h e m i n f 000103c and (b f o 0000050 some PubChem software library version 2.1c))

Henry's Law constantc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000433

has super-classes
c h e m i n f 000025
i a o 0000136op some c h e m i n f 000266c
Henry's law, formulated by William Henry in 1803, states "At a constant temperature, the amount of a given gas that dissolves in a given type and volume of liquid is directly proportional to the partial pressure of that gas in equilibrium with that liquid." Henry's law can be put into mathematical terms (at constant temperature) as p = kHc where p is the partial pressure of the solute in the gas above the solution, c is the concentration of the solute and kH is a constant with the dimensions of pressure divided by concentration. The constant, known as the Henry's law constant, depends on the solute, the solvent and the temperature.

hybridization ratioc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_001542

It reports the fraction of sp3 carbons to sp2 carbons as Nsp3/ (Nsp3 + Nsp2). The original form of the descriptor (i.e., simple ratio) has been used to characterize molecular complexity, especially in the are of natural products , which usually have a high value of the sp3 to sp2 ratio. Other short names: HybridizationRatio, HybRatio.
has super-classes
c h e m i n f 000092
Characterizes molecular complexity in terms of carbon hybridization states.

hydrogen bond acceptor count calculated by ACD/Labs PhysChem software library version 12.01c back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000345

has super-classes
c h e m i n f 000245
is output ofop some execution of ACD/Labs PhysChem software library version 12.01c
Hydrogen bond acceptor count that has been calculated by ACD/Labs PhysChem software library version 12.01.

hydrogen bond acceptor count calculated by cactvsc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000388

has super-classes
c h e m i n f 000245
is output ofop some c h e m i n f 000138c and (r o 0000057op some c h e m i n f 000103c and (b f o 0000050 some Cactvs software library version 3.408c))

hydrogen bond acceptor count calculated by pipeline pilotc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000309

has super-classes
c h e m i n f 000245
is output ofop some c h e m i n f 000138c and (r o 0000057op some c h e m i n f 000103c and (b f o 0000050 some Pipeline Pilot Server Version 8.5.0c))

hydrogen bond acceptor count calculated by RDKit software library version 2015_09_2c back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000803

has super-classes
c h e m i n f 000245
is output ofop some c h e m i n f 000138c and (r o 0000057op some c h e m i n f 000103c and (b f o 0000050 some RDKit software library version 2015_09_2c))

hydrogen bond acceptors (Daylight)c back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_001513

SMILES on-line tutorial, http://www.daylight.com/dayhtml_tutorials/languages/smarts/smarts_examples.html)
has super-classes
c h e m i n f 000087
Descriptor that calculates the number of hydrogen bond acceptors (by Daylight).

hydrogen bond donor count calculated by ACD/Labs PhysChem software library version 12.01c back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000346

has super-classes
c h e m i n f 000244
is output ofop some execution of ACD/Labs PhysChem software library version 12.01c
Hydrogen bond donor count that has been calculated by ACD/Labs PhysChem software library version 12.01.

hydrogen bond donor count calculated by cactvsc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000387

has super-classes
c h e m i n f 000244
is output ofop some c h e m i n f 000138c and (r o 0000057op some c h e m i n f 000103c and (b f o 0000050 some Cactvs software library version 3.408c))

hydrogen bond donor count calculated by pipeline pilotc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000310

has super-classes
c h e m i n f 000244
is output ofop some c h e m i n f 000138c and (r o 0000057op some c h e m i n f 000103c and (b f o 0000050 some Pipeline Pilot Server Version 8.5.0c))

hydrogen bond donor count calculated by RDKit software library version 2015_09_2c back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000804

has super-classes
c h e m i n f 000244
is output ofop some c h e m i n f 000138c and (r o 0000057op some c h e m i n f 000103c and (b f o 0000050 some RDKit software library version 2015_09_2c))

hydrogen bond donors (Daylight)c back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_001516

SMILES on-line tutorial, http://www.daylight.com/dayhtml_tutorials/languages/smarts/smarts_examples.html)
has super-classes
c h e m i n f 000087
Descriptor that calculates the number of hydrogen bond donors (by Daylight).

i a o 0000010c back to ToC or Class ToC

IRI: http://purl.obolibrary.org/obo/IAO_0000010

has sub-classes
software implementationc

i a o 0000027c back to ToC or Class ToC

IRI: http://purl.obolibrary.org/obo/IAO_0000027

has sub-classes
numeric data itemc, parameter data itemc, textual data itemc
is in domain of
c h e m i n f 000143op, c h e m i n f 000606op, has valuedp, is attribute ofop
is in range of
has attributeop

i a o 0000030c back to ToC or Class ToC

IRI: http://purl.obolibrary.org/obo/IAO_0000030

has sub-classes
c h e m i n f 000017c
is in domain of
c h e m i n f 000047op, has uncertainty valuedp

i a o 0000033c back to ToC or Class ToC

IRI: http://purl.obolibrary.org/obo/IAO_0000033

is in range of
c h e m i n f 000047op

i a o 0000064c back to ToC or Class ToC

IRI: http://purl.obolibrary.org/obo/IAO_0000064

has sub-classes
algorithm to interpret a connection tablec, c h e m i n f 000144c
is in range of
c h e m i n f 000606op

i a o 0000098c back to ToC or Class ToC

IRI: http://purl.obolibrary.org/obo/IAO_0000098

has sub-classes
c h e m i n f 000014c, numeric data format specificationc, textual data format specificationc

i a o 0000104c back to ToC or Class ToC

IRI: http://purl.obolibrary.org/obo/IAO_0000104

i a o 0000109c back to ToC or Class ToC

IRI: http://purl.obolibrary.org/obo/IAO_0000109

i a o 0000310c back to ToC or Class ToC

IRI: http://purl.obolibrary.org/obo/IAO_0000310

has sub-classes
filec

InChI calculated by library version 1.0.4c back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000396

has super-classes
c h e m i n f 000113
is output ofop some c h e m i n f 000138c and (r o 0000057op some c h e m i n f 000103c and (b f o 0000050 some InChI software library version 1.0.4c))

InChI software libraryc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000397

has super-classes
software libraryc
has sub-classes
InChI software library version 1.0.4c

InChI software library version 1.0.4c back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000398

has super-classes
InChI software libraryc

InChIKey generated by software version 1.0.4c back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000399

has super-classes
c h e m i n f 000059
is output ofop some c h e m i n f 000138c and (r o 0000057op some c h e m i n f 000103c and (b f o 0000050 some InChI software library version 1.0.4c))

index of refraction calculated by ACD/Labs PhysChem software library version 12.01c back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000352

has super-classes
c h e m i n f 000253
is output ofop some execution of ACD/Labs PhysChem software library version 12.01c
Index of refraction that has been calculated by ACD/Labs PhysChem software library version 12.01.

information data itemc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000557

has super-classes
c h e m i n f 000505
has sub-classes
connection table interpretation information data itemc, structural standardization information data itemc, structural validation information data itemc
A software message data item which is merely intended to convey information and not a warning or an error.

International Non-proprietary Namec back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000562

has super-classes
c h e m i n f 000043

isomeric SMILES generated by OEChemc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000379

has super-classes
c h e m i n f 000032
is output ofop some c h e m i n f 000138c and (r o 0000057op some c h e m i n f 000103c and (b f o 0000050 some OEChem software library version 1.9.0c))

isotope atom count generated by pubchem software libraryc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000372

has super-classes
c h e m i n f 000301
is output ofop some c h e m i n f 000138c and (r o 0000057op some c h e m i n f 000103c and (b f o 0000050 some PubChem software library version 2.1c))

IUPAC Name generated by LexiChemc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000382

has super-classes
c h e m i n f 000107
is output ofop some c h e m i n f 000138c and (r o 0000057op some c h e m i n f 000103c and (b f o 0000050 some LexiChem version 2.2.0c))

Kier and Hall kappa molecular shape indicesc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_001543

Kier and Hall kappa molecular shape indices compare the molecular graph with minimal and maximal molecular graphs. First kappa shape index is given by n ( n - 1 ) 2 m 2 , second kappa shape index is given by ( n - 1 ) ( n - 2 ) 2 p 2 2 and third kappa shape index is given by ( n - 1 ) ( n - 3 ) 2 p 3 2 for odd n and ( n - 3 ) ( n - 2 ) 2 p 3 2 for enev n, where n denotes the number of atoms in the hydrogen suppressed graph, m is the number of bonds in the hydrogen suppressed graph. Also, let p2 denote the number of paths of length 2 and let p3 denote the number of paths of length 3. Other short names: KappaShapeIndices, Kier1, Kier2, Kier3.
has super-classes
c h e m i n f 000092
Descriptor that calculates Kier and Hall kappa molecular shape indices.

Kier Hall SMARTSc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_001519

has super-classes
c h e m i n f 000092
Counts the number of occurrences of the E-state fragments.

LexiChemc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000383

has super-classes
software libraryc
has sub-classes
LexiChem version 2.2.0c

LexiChem version 2.2.0c back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000384

has super-classes
LexiChemc

LipidMaps identifierc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000564

has super-classes
chemical database identifierc
Identifier used by the LipidMaps database, http://www.lipidmaps.org/.

Lipinski rule of five violation calculation algorithmc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000313

has super-classes
c h e m i n f 000450c

logD calculated at pH 5.5 by ACD/Labs PhysChem software library version 12.01c back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000344

has super-classes
logD descriptorc
is output ofop some execution of ACD/Labs PhysChem software library version 12.01c
Octanol-water distribution coefficient calculated at pH 5.5 by ACD/Labs PhysChem software library version 12.01.

logD calculated at pH 7.4 by ACD/Labs PhysChem softwarec back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000323

has super-classes
logD descriptorc
is output ofop some execution of ACD/Labs PhysChem software library version 12.01c

logD descriptorc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000322

has super-classes
c h e m i n f 000025
has sub-classes
logD calculated at pH 5.5 by ACD/Labs PhysChem software library version 12.01c, logD calculated at pH 7.4 by ACD/Labs PhysChem softwarec

logP calculated by ACD/Labs PhysChem softwarec back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000321

has super-classes
c h e m i n f 000251
is output ofop some execution of ACD/Labs PhysChem software library version 12.01c

logP descriptor calculated by RDKit software library version 2015_09_2c back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000805

has super-classes
c h e m i n f 000251
is output ofop some c h e m i n f 000138c and (r o 0000057op some c h e m i n f 000103c and (b f o 0000050 some RDKit software library version 2015_09_2c))

lower explosive limit descriptorc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000436

has super-classes
c h e m i n f 000025
i a o 0000136op some c h e m i n f 000266c
A physical descriptor for the lower explosive limit in air as a percentage by volume at room temperature

medchem friendly descriptorc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000318

has super-classes
c h e m i n f 000025
has sub-classes
medchem friendly descriptor calculated by pipeline pilotc

medchem friendly descriptor calculated by pipeline pilotc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000319

has super-classes
medchem friendly descriptorc
is output ofop some c h e m i n f 000138c and (r o 0000057op some c h e m i n f 000103c and (b f o 0000050 some Pipeline Pilot Server Version 8.5.0c))

metal atom countc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000448

has super-classes
c h e m i n f 000263

metal element mass descriptorc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000488

has super-classes
c h e m i n f 000083

minimum explosive concentration descriptorc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000437

has super-classes
c h e m i n f 000025
i a o 0000136op some c h e m i n f 000266c
A physical descriptor for the minimum explosive concentration.

molar refractivity calculated by ACD/Labs PhysChem software library version 12.01c back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000351

has super-classes
c h e m i n f 000001
Molar refractivity that has been calculated by ACD/Labs PhysChem software library version 12.01.

molar volume calculated by ACD/Labs PhysChem software library version 12.01c back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000358

has super-classes
c h e m i n f 000415
is output ofop some execution of ACD/Labs PhysChem software library version 12.01c
Molar volume that has been calculated by ACD/Labs PhysChem software library version 12.01.

molecular distance edgec back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_001520

has super-classes
c h e m i n f 000092
Evaluate molecular distance edge descriptors for C, N and O.

molecular formula calculated by ACD/Labs PhysChem software library version 12.01c back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000490

has super-classes
c h e m i n f 000042
is output ofop some execution of ACD/Labs PhysChem software library version 12.01c
Molecular formula for a chemical structure as calculated by ACD/Labs PhysChem software library version 12.01.

molecular formula calculated by RDKit software library version 2015_09_2c back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000806

has super-classes
c h e m i n f 000042
is output ofop some c h e m i n f 000138c and (r o 0000057op some c h e m i n f 000103c and (b f o 0000050 some RDKit software library version 2015_09_2c))

molecular formula calculated by the pubchem software libraryc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000335

has super-classes
c h e m i n f 000042
is output ofop some c h e m i n f 000138c and (r o 0000057op some c h e m i n f 000103c and (b f o 0000050 some PubChem software library version 2.1c))

molecular species at pH 7.4 calculated by ACD/Labs PhysChem softwarec back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000327

has super-classes
molecular species at pH 7.4 descriptorc
is output ofop some execution of ACD/Labs PhysChem software library version 12.01c

molecular species at pH 7.4 descriptorc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000326

has super-classes
c h e m i n f 000025
has sub-classes
molecular species at pH 7.4 calculated by ACD/Labs PhysChem softwarec

molecular weight calculated by pipeline pilotc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000198

has super-classes
c h e m i n f 000216
is output ofop some c h e m i n f 000138c and (r o 0000057op some c h e m i n f 000103c and (b f o 0000050 some Pipeline Pilot Server Version 8.5.0c))

molecular weight calculated by the pubchem software libraryc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000334

has super-classes
c h e m i n f 000216
is output ofop some c h e m i n f 000138c and (r o 0000057op some c h e m i n f 000103c and (b f o 0000050 some PubChem software library version 2.1c))

molecular weight of the corresponding free basec back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000350

has super-classes
c h e m i n f 000216
The molecular weight for the free base chemical structure matching this chemical structure.

MolMeDB identifierc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000571

has super-classes
chemical database identifierc

moments of inertiac back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_001521

has super-classes
c h e m i n f 000093
Descriptor that calculates the principal moments of inertia and ratios of the principal moments. Als calculates the radius of gyration.

monoisotopic mass calculated by the pubchem software libraryc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000337

has super-classes
c h e m i n f 000218
is output ofop some c h e m i n f 000138c and (r o 0000057op some c h e m i n f 000103c and (b f o 0000050 some PubChem software library version 2.1c))

monoisotopic molecular weight descriptor calculated by ACD/Labs PhysChem software library version 12.01c back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000485

has super-classes
c h e m i n f 000218

Moreau-Broto Autocorrelation (charge) descriptorsc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_001530

ATSc1 - ATSc5
has super-classes
c h e m i n f 000092
The Moreau-Broto autocorrelation descriptors using partial charges.

Moreau-Broto autocorrelation (mass) descriptorsc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_001531

ATSm1 - ATSm5
has super-classes
c h e m i n f 000092
The Moreau-Broto autocorrelation descriptors using atomic weight.

Moreau-Broto autocorrelation (polarizability) descriptorsc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_001532

ATSp1 - ATSp5
has super-classes
c h e m i n f 000092
The Moreau-Broto autocorrelation descriptors using polarizability.

most acidic pKa calculated by ACD/Labs PhysChem software libraryc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000324

has super-classes
c h e m i n f 000195
is output ofop some c h e m i n f 000138c and (r o 0002218op some c h e m i n f 000103c and (b f o 0000050 some ACD/Labs PhysChem software library version 12.01c))

most basic pKa calculated by ACD/Labs PhysChem software libraryc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000325

has super-classes
c h e m i n f 000195

National Service Center numberc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000565

has super-classes
chemical database identifierc
Identifier used by the Cancer Chemotherapy National Service Center.

number of freely rotating bonds calculated by ACD/Labs PhysChem software library version 12.01c back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000348

has super-classes
c h e m i n f 000254
Number of freely rotating bonds that has been calculated by ACD/Labs PhysChem software library version 12.01.

number of rule of five violations calculated by ACD/Labs PhysChem software library version 12.01c back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000367

has super-classes
rule of five violations descriptorc
is output ofop some execution of ACD/Labs PhysChem software library version 12.01c
Number of rule of five violations for a chemical structure that has been calculated by ACD/Labs PhysChem software library version 12.01.

number of rule of five violations calculated by RDKit software library version 2015_09_2c back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000802

has super-classes
rule of five violations descriptorc
is output ofop some c h e m i n f 000138c and (r o 0000057op some c h e m i n f 000103c and (b f o 0000050 some RDKit software library version 2015_09_2c))

numeric chemical descriptorc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000511

is equivalent to
c h e m i n f 000123c and numeric data itemc
has super-classes
c h e m i n f 000123c

numeric data format specificationc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000509

has super-classes
i a o 0000098c

numeric data itemc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000501

has super-classes
i a o 0000027c
c h e m i n f 000047op some numeric data format specificationc
has valuedp some decimal or float or integer or long
has sub-classes
numeric parameterc
is disjoint with
textual data itemc

numeric parameterc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000503

is equivalent to
parameter data itemc and numeric data itemc
has super-classes
parameter data itemc
numeric data itemc

o b i 0000011c back to ToC or Class ToC

IRI: http://purl.obolibrary.org/obo/OBI_0000011

has sub-classes
CRID registry curationc, c h e m i n f 000138c

odor detection threshold descriptorc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000441

has super-classes
c h e m i n f 000025
i a o 0000136op some c h e m i n f 000266c
A physical descriptor for the lowest concentration of an odorant chemical entity that is perceivable by the human sense of smell.

OEChem software libraryc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000377

has super-classes
software libraryc
has sub-classes
OEChem software library version 1.7.6c, OEChem software library version 1.9.0c

OEChem software library version 1.7.6c back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000429

has super-classes
OEChem software libraryc

OEChem software library version 1.9.0c back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000378

has super-classes
OEChem software libraryc

organic carbon adsorption coefficient at pH 5.5 calculated by ACD/Labs PhysChem software library version 12.01c back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000363

has super-classes
c h e m i n f 000413
is output ofop some execution of ACD/Labs PhysChem software library version 12.01c
Organic carbon adsorption coefficient at pH 5.5 that has been calculated by ACD/Labs PhysChem software library version 12.01.

organic carbon adsorption coefficient at pH 7.4 calculated by ACD/Labs PhysChem software library version 12.01c back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000364

has super-classes
c h e m i n f 000413
is output ofop some execution of ACD/Labs PhysChem software library version 12.01c
Organic carbon adsorption coefficient at pH 7.4 that has been calculated by ACD/Labs PhysChem software library version 12.01.

oxygen atom countc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000449

has super-classes
c h e m i n f 000263

parameter data itemc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000500

has super-classes
i a o 0000027c
has sub-classes
numeric parameterc, textual parameterc

partial pi chargec back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_001544

Other short_name: pepe.
has super-classes
c h e m i n f 000087
Descriptor that calculates pi partial charges in pi-bonded systems of an heavy atom based on based on Gasteiger H.Saller (PEPE).

partial sigma chargec back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_001545

has super-classes
c h e m i n f 000087
Descriptor that calculates sigma partial charges in sigma-bonded systems (PEOE) of an heavy atom based on Gasteiger Marsili.

partial total charge (MMFF94)c back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_001522

has super-classes
c h e m i n f 000087
Descriptor that calculates total partial charges of an heavy atom.

partition coefficientc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000496

has super-classes
c h e m i n f 000025

PDB ligand identifierc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000572

has super-classes
chemical database identifierc

PDB structure identifierc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000573

has super-classes
chemical database identifierc

period of an atomc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_001523

has super-classes
c h e m i n f 000136
Descriptor that returns the period in the periodic table of an atom belonging to an atom container.

pH descriptorc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000442

has super-classes
c h e m i n f 000025
i a o 0000136op some c h e m i n f 000266c
A physical descriptor which gives a measure of the acidity or basicity of an aqueous solution, defined as the decimal logarithm of the reciprocal of the hydrogen ion activity in a solution.

pi electronegativityc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_001546

Pi electronegativity is given by X = a + b q + c ( q 2 ) , where a, b and c are Gasteiger Marsili parameters, and q is the sigma charge. Other short_name: elecPiA.
has super-classes
c h e m i n f 000087
Descriptor that returns the pi electronegativity for a given atom.

pi-contact of two atomsc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_001524

has super-classes
c h e m i n f 000136
Descriptor that check if two atoms have pi-contact (this is true when there is one and the same conjugated pi-system which contains both atoms, or directly linked neighboors of the atoms).

Pipeline Pilot libraryc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000142

has super-classes
software libraryc
has sub-classes
Pipeline Pilot Server Version 8.5.0c

Pipeline Pilot Server Version 8.5.0c back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000329

has super-classes
Pipeline Pilot libraryc

polar surface area calculated by ACD/Labs PhysChem software library version 12.01c back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000349

has super-classes
polar surface area descriptorc
is output ofop some execution of ACD/Labs PhysChem software library version 12.01c
Polar surface area that has been calculated by ACD/Labs PhysChem software library version 12.01.

polar surface area descriptorc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000307

has super-classes
c h e m i n f 000229
has sub-classes
polar surface area calculated by ACD/Labs PhysChem software library version 12.01c, polar surface area descriptor calculated by Pipeline Pilotc, total polar surface area calculated by RDKit software library version 2015_09_2c

polar surface area descriptor calculated by Pipeline Pilotc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000308

has super-classes
polar surface area descriptorc
is output ofop some c h e m i n f 000138c and (r o 0000057op some c h e m i n f 000103c and (b f o 0000050 some Pipeline Pilot Server Version 8.5.0c) and (c h e m i n f 000047op some Ertl polar surface area calculation algorithmc))

polarizability calculated by ACD/Labs PhysChem software library version 12.01c back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000353

has super-classes
c h e m i n f 000089
is output ofop some execution of ACD/Labs PhysChem software library version 12.01c
Polarizability that has been calculated by ACD/Labs PhysChem software library version 12.01.

proton belonging to a pi-systemc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_001518

has super-classes
c h e m i n f 000136
Descriptor returns true if the protons is directly bonded to a pi system.

proton belonging to an aromatic systemc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_001517

has super-classes
c h e m i n f 000136
Descriptor returns 1 if the protons is directly bonded to an aromatic system, it returns 2 if the distance between aromatic system and proton is 2 bonds, and it return 0 for other positions.

proton total partial chargec back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_001525

has super-classes
c h e m i n f 000087
Descriptor that calculates partial charges of an heavy atom and its protons based on Gasteiger Marsili (PEOE).

PubChem compound identifier (CID)c back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000140

has super-classes
c h e m i n f 000302

pubchem depositor-supplied molecular entity namec back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000339

has super-classes
c h e m i n f 000043

PubChem software libraryc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000332

has super-classes
software libraryc
has sub-classes
PubChem software library version 2.1c

PubChem software library version 2.1c back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000333

has super-classes
PubChem software libraryc

PubChem substance identifier (SID)c back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000141

has super-classes
c h e m i n f 000302

RDF proton descriptorc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_001526

This is a mixed descriptor: topological, geometrical and electronic descriptor.
has super-classes
c h e m i n f 000092
Calculation of RDF proton descriptor.

RDKit software libraryc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000800

has super-classes
software libraryc
has sub-classes
RDKit software library version 2015_09_2c

RDKit software library version 2015_09_2c back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000801

has super-classes
RDKit software libraryc

relative density descriptorc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000439

has super-classes
c h e m i n f 000025
i a o 0000136op some c h e m i n f 000266c
A descriptor of the relative density of gases referenced to air as 1, which indicates how many times a gas is heavier than air at the same temperature.

rotatable bond count calculated by cactvsc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000389

has super-classes
c h e m i n f 000254
is output ofop some c h e m i n f 000138c and (r o 0000057op some c h e m i n f 000103c and (b f o 0000050 some Cactvs software library version 3.408c))

rotatable bond count calculated by pipeline pilotc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000311

has super-classes
c h e m i n f 000254
is output ofop some c h e m i n f 000138c and (r o 0000057op some c h e m i n f 000103c and (b f o 0000050 some Pipeline Pilot Server Version 8.5.0c))

RTECS identifierc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000566

has super-classes
chemical database identifierc
Identifier used by the RTECS database (http://www.cdc.gov/niosh/rtecs/).

rule of five violations calculated by pipeline pilotc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000314

has super-classes
rule of five violations descriptorc
is output ofop some c h e m i n f 000138c and (r o 0000057op some c h e m i n f 000103c and (b f o 0000050 some Pipeline Pilot Server Version 8.5.0c) and (c h e m i n f 000047op some Lipinski rule of five violation calculation algorithmc))

rule of five violations descriptorc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000312

has super-classes
c h e m i n f 000025
has sub-classes
number of rule of five violations calculated by ACD/Labs PhysChem software library version 12.01c, number of rule of five violations calculated by RDKit software library version 2015_09_2c, rule of five violations calculated by pipeline pilotc

rule of three passes calculated by pipeline pilotc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000317

has super-classes
rule of three passes descriptorc
is output ofop some c h e m i n f 000138c and (r o 0000057op some c h e m i n f 000103c and (b f o 0000050 some Pipeline Pilot Server Version 8.5.0c) and (c h e m i n f 000047op some rule of three passes calculation algorithmc))

rule of three passes calculation algorithmc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000316

has super-classes
c h e m i n f 000450c

rule of three passes descriptorc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000315

has super-classes
c h e m i n f 000025
has sub-classes
rule of three passes calculated by pipeline pilotc

software applicationc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000343

has super-classes
software implementationc
has sub-classes
software libraryc
A software application is a programming language implementation of a plan specification capable of realizing some objective specification.

software implementationc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000139

has super-classes
i a o 0000010c
has sub-classes
software applicationc, software methodc, software modulec

software libraryc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000342

has super-classes
software applicationc
b f o 0000051op some software modulec or software methodc
has sub-classes
ACD/Labs PhysChem software libraryc, Cactvs software libraryc, GGA Indigoc, InChI software libraryc, LexiChemc, OEChem software libraryc, Pipeline Pilot libraryc, PubChem software libraryc, RDKit software libraryc, XLogP3 software libraryc
A software library is a collection of programming language mplementations (e.g. modules, methods) capable of realizing some objective specification when linked to a application software.

software methodc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000341

has super-classes
software implementationc
c h e m i n f 000331 some parameter data itemc
c h e m i n f 000330 some parameter data itemc
c h e m i n f 000331 some c h e m i n f 000505
A software method (also called subroutine, subprogram, procedure, method, function, or routine) is a programming language implementation of a plan specification which is capable of realizing some objective specification when part of a software application.

software modulec back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000340

Is this equivalent to IAO 'source code module' (IAO_0000096) on the same level as 'software'? From the textual definition in IAO it seems fairly close. (JH)
has super-classes
software implementationc
b f o 0000051op some software methodc
has sub-classes
c h e m i n f 000103c
A software module is a collection of software methods.

software module to calculate a molecular descriptorc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000451

is equivalent to
c h e m i n f 000103c and (c h e m i n f 000331 some c h e m i n f 000065c)
has super-classes
c h e m i n f 000047op some c h e m i n f 000450c
A software module to calculate a molecular descriptor is software module that implements an algorithm which calculates a descriptor value for a molecular entity.

soil half-life descriptorc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000445

has super-classes
c h e m i n f 000025
i a o 0000136op some c h e m i n f 000266c
A physical descriptor for the time it takes for half of a portion of substance of a given type to decompose in soil under standard conditions.

specific gravity descriptorc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000438

has super-classes
c h e m i n f 000025
i a o 0000136op some c h e m i n f 000266c
A physical descriptor of the ratio of the density of chemical substance to the density of a reference substance. The reference substance is usually water for liquids or air for gases.

specific surface areac back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000515

has super-classes
c h e m i n f 000101

structural alert countc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000430

has super-classes
c h e m i n f 000209

structural standardization errorc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000553

has super-classes
c h e m i n f 000507
c h e m i n f 000606op some c h e m i n f 000424
An error message produced in the execution of a structural standardiation algorithm.

structural standardization information data itemc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000559

has super-classes
information data itemc
c h e m i n f 000606op some c h e m i n f 000424

structural standardization warningc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000554

has super-classes
c h e m i n f 000506
c h e m i n f 000606op some c h e m i n f 000423

structural validation information data itemc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000560

has super-classes
information data itemc
c h e m i n f 000606op some c h e m i n f 000423

structure complexity calculated by cactvsc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000390

has super-classes
c h e m i n f 000219
is output ofop some c h e m i n f 000138c and (r o 0000057op some c h e m i n f 000103c and (b f o 0000050 some Cactvs software library version 3.408c))

surface tension calculated by ACD/Labs PhysChem software library version 12.01c back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000368

has super-classes
c h e m i n f 000420
is output ofop some execution of ACD/Labs PhysChem software library version 12.01c
Surface tension, in dyne per centimetre, that has been calculated by ACD/Labs PhysChem software library version 12.01.

SwissLipids identifierc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000570

has super-classes
chemical database identifierc

TAE RECON descriptors for amino acid sequencesc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_001527

{@cdk.cite BREN1995} {@cdk.cite BREN1997} {@cdk.cite WHITE2003}
has super-classes
c h e m i n f 000087
Descriptors are derived from pre-calculated quantum mechanical parameters by using the paramaters for amino acids and evaluating a set of 147 descriptors for peptide sequences.

tautomer count calculated by cactvsc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000391

has super-classes
c h e m i n f 000202
is output ofop some c h e m i n f 000138c and (r o 0000057op some c h e m i n f 000103c and (b f o 0000050 some Cactvs software library version 3.408c))

textual chemical descriptorc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000512

is equivalent to
c h e m i n f 000123c and textual data itemc
has super-classes
c h e m i n f 000123c

textual data format specificationc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000510

has super-classes
i a o 0000098c

textual data itemc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000502

has super-classes
i a o 0000027c
has valuedp some string
c h e m i n f 000047op some textual data format specificationc
has sub-classes
textual parameterc
is disjoint with
numeric data itemc

textual parameterc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000504

is equivalent to
parameter data itemc and textual data itemc
has super-classes
parameter data itemc
textual data itemc

total formal charge calculated by the pubchem software libraryc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000336

has super-classes
c h e m i n f 000268
is output ofop some c h e m i n f 000138c and (r o 0000057op some c h e m i n f 000103c and (b f o 0000050 some PubChem software library version 2.1c))

total polar surface area calculated by RDKit software library version 2015_09_2c back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000808

has super-classes
polar surface area descriptorc
is output ofop some c h e m i n f 000138c and (r o 0000057op some c h e m i n f 000103c and (b f o 0000050 some RDKit software library version 2015_09_2c))

TPSA calculated by cactvsc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000392

has super-classes
c h e m i n f 000174
is output ofop some c h e m i n f 000138c and (r o 0000057op some c h e m i n f 000103c and (b f o 0000050 some Cactvs software library version 3.408c))

undefined atom stereocenter count generated by the pubchem software libraryc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000374

has super-classes
c h e m i n f 000212
is output ofop some c h e m i n f 000138c and (r o 0000057op some c h e m i n f 000103c and (b f o 0000050 some PubChem software library version 2.1c))

undefined bond stereocenter count generated by the pubchem software libraryc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000375

has super-classes
c h e m i n f 000215
is output ofop some c h e m i n f 000138c and (r o 0000057op some c h e m i n f 000103c and (b f o 0000050 some PubChem software library version 2.1c))

Unique Ingredient Identifierc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000563

has super-classes
chemical database identifierc
Identifier used by the USA Food and Drug Administration.

upper explosive limit descriptorc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000435

has super-classes
c h e m i n f 000025
i a o 0000136op some c h e m i n f 000266c
A physical descriptor for the upper explosive limit of the entity in air as a percentage by volume at room temperature.

valence carbon connectivity index (order 0)c back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_001536

has super-classes
c h e m i n f 000092
Descriptor that calculates carbon valence connectivity index (order 0).

valence carbon connectivity index (order 1)c back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_001539

has super-classes
c h e m i n f 000092
Descriptor that calculates carbon valence connectivity index (order 1).

valence connectivity index (order 0)c back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_001535

has super-classes
c h e m i n f 000092
Descriptor that calculates atomic valence connectivity index (order 0).

valence connectivity index (order 1)c back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_001538

has super-classes
c h e m i n f 000092
Descriptor that calculates atomic valence connectivity index (order 1).

validated chemical database identifierc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000467

has super-classes
chemical database identifierc
o b i 0000312 some CRID validationc

vapor density descriptorc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000440

has super-classes
c h e m i n f 000025
i a o 0000136op some c h e m i n f 000266c
A descriptor of the density of a vapour in relation in that of hydrogen, defined as the mass of a certain volume of the given substance divided by the mass of the same volume of hydrogen.

vapour pressure calculated by ACD/Labs PhysChem software library version 12.01c back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000362

has super-classes
c h e m i n f 000419
is output ofop some execution of ACD/Labs PhysChem software library version 12.01c
Vapour pressure that has been calculated by ACD/Labs PhysChem software library version 12.01.

weighted pathc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_001528

has super-classes
c h e m i n f 000092
The weighted path (molecular ID) descriptors were described by Randic and they characterize molecular branching.

weighted quantitative estimate of drug-likenessc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000431

has super-classes
c h e m i n f 000025

WHIMc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_001529

Todeschini, R. and Gramatica, P.. New 3D Molecular Descriptors: The WHIM theory and QAR Applications, Persepectives in Drug Discovery and Design. 1998, pp. 355-380. Mixed descriptors: molecular size, shape, symmetry, and atom distribution and density. Uses 3D coordinates, PCA and it calculates 10 descriptors.
has super-classes
c h e m i n f 000092
Holistic descriptors described by Todeschini et al.

xlogp3 calculated by the xlogp3 softwarec back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000395

has super-classes
c h e m i n f 000186
is output ofop some c h e m i n f 000138c and (r o 0000057op some c h e m i n f 000103c and (b f o 0000050 some XLogP3 software library version 3.0c))

XLogP3 software libraryc back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000393

has super-classes
software libraryc
has sub-classes
XLogP3 software library version 3.0c

XLogP3 software library version 3.0c back to ToC or Class ToC

IRI: http://semanticscience.org/resource/CHEMINF_000394

has super-classes
XLogP3 software libraryc

Object Properties

c h e m i n f 000047op back to ToC or Object Property ToC

IRI: http://semanticscience.org/resource/CHEMINF_000047

has domain
i a o 0000030c
has range
i a o 0000033c

c h e m i n f 000143op back to ToC or Object Property ToC

IRI: http://semanticscience.org/resource/CHEMINF_000143

has domain
i a o 0000027c
has range
b f o 0000020c

c h e m i n f 000606op back to ToC or Object Property ToC

IRI: http://semanticscience.org/resource/CHEMINF_000606

has domain
i a o 0000027c
has range
i a o 0000064c
is inverse of
c h e m i n f 000331

has attributeop back to ToC or Object Property ToC

IRI: http://semanticscience.org/resource/CHEMINF_000200

has range
i a o 0000027c
is inverse of
is attribute ofop

has ChemAxon canonicalised tautomerop back to ToC or Object Property ToC

IRI: http://semanticscience.org/resource/CHEMINF_000499

A and B can be identical.
has super-properties
is tautomer ofop
has domain
c h e b i 23367c
has range
c h e b i 23367c
is inverse of
is ChemAxon canonicalised tautomer ofop

has componentop back to ToC or Object Property ToC

IRI: http://semanticscience.org/resource/CHEMINF_000478

This connects entities at different granularities.
has super-properties
b f o 0000051op
has domain
c h e m i n f 000266c
has range
c h e b i 23367c

has component with uncharged counterpartop back to ToC or Object Property ToC

IRI: http://semanticscience.org/resource/CHEMINF_000480

has domain
c h e m i n f 000266c
has range
c h e b i 23367c
is inverse of
is component with uncharged counterpart ofop
has sub-property chains
has componentop o has_uncharged_counterpartop

has counterpart molecular entityop back to ToC or Object Property ToC

IRI: http://semanticscience.org/resource/CHEMINF_000479

This is intended to capture the case where a database has ad hoc relations between molecules that are not necessarily subclass relations.
has sub-properties
has_normalized_counterpartop, has_uncharged_counterpartop, is OPS normalized counterpart ofop, is uncharged counterpart ofop, shares OPS normalized parent withop, similar toop

has inputop back to ToC or Object Property ToC

IRI: http://semanticscience.org/resource/CHEMINF_000148

has super-properties
r o 0000057op
has domain
b f o 0000015c
has range
thingc

has major tautomer at pH 7.4op back to ToC or Object Property ToC

IRI: http://semanticscience.org/resource/CHEMINF_000486

has super-properties
is tautomer ofop
is inverse of
is major tautomer at pH 7.4 ofop

has OPS normalized counterpartop back to ToC or Object Property ToC

IRI: http://semanticscience.org/resource/CHEMINF_000458

has super-properties
has_normalized_counterpartop
has domain
c h e b i 23367c
has range
c h e b i 23367c
is inverse of
is OPS normalized counterpart ofop
This connects a molecule to its normalized counterpart according to the OPS specification.

has outputop back to ToC or Object Property ToC

IRI: http://semanticscience.org/resource/CHEMINF_000145

has super-properties
r o 0000057op
has domain
b f o 0000015c
is inverse of
is output ofop

has PubChem normalized counterpartop back to ToC or Object Property ToC

IRI: http://semanticscience.org/resource/CHEMINF_000477

has super-properties
has_normalized_counterpartop

has_isotopically_unspecified_parentop back to ToC or Object Property ToC

IRI: http://semanticscience.org/resource/CHEMINF_000459

has super-properties
sub class ofop
has domain
c h e b i 23367c
has range
c h e b i 23367c
is inverse of
is_isotopically_unspecified_parent_ofop
Subclass relation between a class that has isotopes specified, for example D2O or 14C-urea, and an otherwise identical class that does not, for example water or urea.

has_normalized_counterpartop back to ToC or Object Property ToC

IRI: http://semanticscience.org/resource/CHEMINF_000457

Caution: The number of moieties in the first molecule may be greater than in the second molecule. Example: salts.
has super-properties
has counterpart molecular entityop
has sub-properties
has OPS normalized counterpartop, has PubChem normalized counterpartop
has domain
c h e b i 23367c
has range
c h e b i 23367c
Connects a molecule to a normalized counterpart of the same molecule according to an algorithm.

has_protein_binding_participantop back to ToC or Object Property ToC

IRI: http://semanticscience.org/resource/CHEMINF_000452

has super-properties
r o 0000057op
has domain
g o 0005515
is inverse of
participates_in_protein_bindingop

has_same_connectivity_asop back to ToC or Object Property ToC

IRI: http://semanticscience.org/resource/CHEMINF_000462

has sub-properties
is counterpart with different charge ofop, is_isotopologue_ofop, is_stereoisomer_ofop
has domain
c h e b i 23367c
has range
c h e b i 23367c
Connects a molecule to an isomer with identical constitution.

has_stereoundefined_parentop back to ToC or Object Property ToC

IRI: http://semanticscience.org/resource/CHEMINF_000456

has super-properties
sub class ofop
has domain
c h e b i 23367c
has range
c h e b i 23367c
is inverse of
is_stereoundefined_parent_ofop
Subclass relation between a class that has stereochemistry defined and an otherwise identical class that does not.

has_uncharged_counterpartop back to ToC or Object Property ToC

IRI: http://semanticscience.org/resource/CHEMINF_000460

has super-properties
has counterpart molecular entityop
has domain
c h e b i 23367c
has range
c h e b i 23367c
is inverse of
is uncharged counterpart ofop
Connects a molecule to molecule with identical heavy-atom connectivity which is neutral. It is not a subclass relation.

i a o 0000136op back to ToC or Object Property ToC

IRI: http://purl.obolibrary.org/obo/IAO_0000136

is attribute ofop back to ToC or Object Property ToC

IRI: http://semanticscience.org/resource/CHEMINF_000201

has domain
i a o 0000027c
is inverse of
has attributeop

is ChemAxon canonicalised tautomer ofop back to ToC or Object Property ToC

IRI: http://semanticscience.org/resource/CHEMINF_000514

A and B can be identical.
has super-properties
is tautomer ofop
has domain
c h e b i 23367c
has range
c h e b i 23367c
is inverse of
has ChemAxon canonicalised tautomerop

is component with uncharged counterpart ofop back to ToC or Object Property ToC

IRI: http://semanticscience.org/resource/CHEMINF_000492

This is here because Open PHACTS has requested an inverse. Use with caution!
is inverse of
has component with uncharged counterpartop

is counterpart with different charge ofop back to ToC or Object Property ToC

IRI: http://semanticscience.org/resource/CHEMINF_000497

has super-properties
has_same_connectivity_asop
has domain
c h e b i 23367c
has range
c h e b i 23367c

is enantiomer ofop back to ToC or Object Property ToC

IRI: http://purl.obolibrary.org/obo#is_enantiomer_of

has super-properties
is_stereoisomer_ofop
has domain
c h e b i 23367c
has range
c h e b i 23367c
A is_enantiomer_of B if and only if, given any a that instantiates A, has molecular graph ag, there is some b such that b instantiates B, is described by molecular graph bg, such that ca is equal to cb and ag is transformed into bg through a C2 symmetric transform.

is major tautomer at pH 7.4 ofop back to ToC or Object Property ToC

IRI: http://semanticscience.org/resource/CHEMINF_000493

has super-properties
is tautomer ofop
is inverse of
has major tautomer at pH 7.4op

is OPS normalized counterpart ofop back to ToC or Object Property ToC

IRI: http://semanticscience.org/resource/CHEMINF_000494

has super-properties
has counterpart molecular entityop
is inverse of
has OPS normalized counterpartop

is output ofop back to ToC or Object Property ToC

IRI: http://www.semanticweb.org/ontologies/is_output_of

has super-properties
r o 0000056
is inverse of
has outputop

is tautomer ofop back to ToC or Object Property ToC

IRI: http://purl.obolibrary.org/obo#is_tautomer_of

has characteristics: symmetric, transitive

has super-properties
top object property
has sub-properties
has ChemAxon canonicalised tautomerop, has major tautomer at pH 7.4op, is ChemAxon canonicalised tautomer ofop, is major tautomer at pH 7.4 ofop
has domain
c h e b i 23367c
has range
c h e b i 23367c
A is_tautomer_of B if and only if, given any a which instantiates A and has composition ca and is described by a molecular graph ag, there is some b that instantiates B, has composition cb and is described by a molecular graph bg, such that ca equals cb, ag is different from bg and a derives from b as the result of an intramolecular chemical transformation process (i.e. a chemical transformation process which has only one participant), in which only bonds to hydrogen are broken or formed.

is uncharged counterpart ofop back to ToC or Object Property ToC

IRI: http://semanticscience.org/resource/CHEMINF_000495

has super-properties
has counterpart molecular entityop
is inverse of
has_uncharged_counterpartop

is variant ofop back to ToC or Object Property ToC

IRI: http://semanticscience.org/resource/CHEMINF_000204

is_diastereomer_ofop back to ToC or Object Property ToC

IRI: http://semanticscience.org/resource/CHEMINF_000463

has super-properties
is_stereoisomer_ofop
has domain
c h e b i 23367c
has range
c h e b i 23367c
Connects a molecule to a stereoisomer which is not its enantiomer.

is_isotopically_unspecified_parent_ofop back to ToC or Object Property ToC

IRI: http://semanticscience.org/resource/CHEMINF_000489

has domain
c h e b i 23367c
has range
c h e b i 23367c
is inverse of
has_isotopically_unspecified_parentop
Superclass relation between a class does not have isotopes specified, such as water or urea, and a class that does, such as D2O or 14C-urea.

is_isotopologue_ofop back to ToC or Object Property ToC

IRI: http://semanticscience.org/resource/CHEMINF_000455

has characteristics: symmetric, transitive

has super-properties
has_same_connectivity_asop
has domain
c h e b i 23367c
has range
c h e b i 23367c
An isotopologue is a molecular entity that differs only in isotopic composition from another molecular entity. (AU:I03351)

is_stereoisomer_ofop back to ToC or Object Property ToC

IRI: http://semanticscience.org/resource/CHEMINF_000461

has characteristics: symmetric, transitive

has super-properties
has_same_connectivity_asop
has sub-properties
is enantiomer ofop, is_diastereomer_ofop
has domain
c h e b i 23367c
has range
c h e b i 23367c
Connects a molecule to an isomer with identical constitution but differing in its arrangement of atoms in space. (AU:S05984)

is_stereoundefined_parent_ofop back to ToC or Object Property ToC

IRI: http://semanticscience.org/resource/CHEMINF_000491

has domain
c h e b i 23367c
has range
c h e b i 23367c
is inverse of
has_stereoundefined_parentop
Superclass relation between a class that does not have stereochemistry defined and another otherwise identical one that does.

ligatesop back to ToC or Object Property ToC

IRI: http://semanticscience.org/resource/CHEMINF_000454

has domain
c h e b i 23367c
has range
p r 000000001
has sub-property chains
participates_in_protein_bindingop o has_protein_binding_participantop

participates_in_protein_bindingop back to ToC or Object Property ToC

IRI: http://semanticscience.org/resource/CHEMINF_000453

has super-properties
r o 0000056
has range
g o 0005515
is inverse of
has_protein_binding_participantop

r o 0000057op back to ToC or Object Property ToC

IRI: http://purl.obolibrary.org/obo/RO_0000057

has sub-properties
has inputop, has outputop, has_protein_binding_participantop

r o 0002218op back to ToC or Object Property ToC

IRI: http://purl.obolibrary.org/obo/RO_0002218

shares OPS normalized parent withop back to ToC or Object Property ToC

IRI: http://semanticscience.org/resource/CHEMINF_000498

has characteristics: symmetric, transitive

has super-properties
has counterpart molecular entityop
has domain
c h e b i 23367c
has range
c h e b i 23367c

similar toop back to ToC or Object Property ToC

IRI: http://semanticscience.org/resource/CHEMINF_000481

not transitive, obviously
has super-properties
has counterpart molecular entityop
has sub-properties
similar to by PubChem 2D similarity algorithmop, similar to by PubChem 3D similarity algorithmop

similar to by PubChem 2D similarity algorithmop back to ToC or Object Property ToC

IRI: http://semanticscience.org/resource/CHEMINF_000482

http://pubchem.ncbi.nlm.nih.gov/help.html#tanimoto
has super-properties
similar toop

similar to by PubChem 3D similarity algorithmop back to ToC or Object Property ToC

IRI: http://semanticscience.org/resource/CHEMINF_000483

http://dx.doi.org/10.1186/1758-2946-3-32
has super-properties
similar toop

Data Properties

has uncertainty valuedp back to ToC or Data Property ToC

IRI: http://semanticscience.org/resource/CHEMINF_000009

has characteristics: functional

has super-properties
has valuedp
has domain
i a o 0000030c
has range
float

has valuedp back to ToC or Data Property ToC

IRI: http://semanticscience.org/resource/CHEMINF_000012

has sub-properties
has uncertainty valuedp, i a o 0000004dp, i a o 0000404dp, i a o 0000405dp, i a o 0000406dp
has domain
i a o 0000027c

i a o 0000004dp back to ToC or Data Property ToC

IRI: http://purl.obolibrary.org/obo/IAO_0000004

has super-properties
has valuedp

i a o 0000404dp back to ToC or Data Property ToC

IRI: http://purl.obolibrary.org/obo/IAO_0000404

has super-properties
has valuedp

i a o 0000405dp back to ToC or Data Property ToC

IRI: http://purl.obolibrary.org/obo/IAO_0000405

has super-properties
has valuedp

i a o 0000406dp back to ToC or Data Property ToC

IRI: http://purl.obolibrary.org/obo/IAO_0000406

has super-properties
has valuedp

Annotation Properties

commentap back to ToC or Annotation Property ToC

IRI: http://www.w3.org/2000/01/rdf-schema#comment

contributorap back to ToC or Annotation Property ToC

IRI: http://purl.org/dc/elements/1.1/contributor

is defined by
http://purl.org/dc/elements/1.1/

descriptionap back to ToC or Annotation Property ToC

IRI: http://purl.org/dc/elements/1.1/description

is defined by
http://purl.org/dc/elements/1.1/

doiap back to ToC or Annotation Property ToC

IRI: http://purl.org/ontology/bibo/doi

formatap back to ToC or Annotation Property ToC

IRI: http://purl.org/dc/elements/1.1/format

is defined by
http://purl.org/dc/elements/1.1/

has alternative idap back to ToC or Annotation Property ToC

IRI: http://www.geneontology.org/formats/oboInOwl#hasAlternativeId

has db xrefap back to ToC or Annotation Property ToC

IRI: http://www.geneontology.org/formats/oboInOwl#hasDbXref

has definitionap back to ToC or Annotation Property ToC

IRI: http://www.geneontology.org/formats/oboInOwl#hasDefinition

has exact synonymap back to ToC or Annotation Property ToC

IRI: http://www.geneontology.org/formats/oboInOwl#hasExactSynonym

has synonymap back to ToC or Annotation Property ToC

IRI: http://www.geneontology.org/formats/oboInOwl#hasSynonym

i a o 0000115ap back to ToC or Annotation Property ToC

IRI: http://purl.obolibrary.org/obo/IAO_0000115

labelap back to ToC or Annotation Property ToC

IRI: http://www.w3.org/2000/01/rdf-schema#label

languageap back to ToC or Annotation Property ToC

IRI: http://purl.org/dc/elements/1.1/language

is defined by
http://purl.org/dc/elements/1.1/

rightsap back to ToC or Annotation Property ToC

IRI: http://purl.org/dc/elements/1.1/rights

is defined by
http://purl.org/dc/elements/1.1/

short nameap back to ToC or Annotation Property ToC

IRI: http://semanticscience.org/ontology/cheminf.owl#short_name

short nameap back to ToC or Annotation Property ToC

IRI: http://www.semanticweb.org/ontologies/cheminf.owl#short_name

titleap back to ToC or Annotation Property ToC

IRI: http://purl.org/dc/elements/1.1/title

is defined by
http://purl.org/dc/elements/1.1/

version infoap back to ToC or Annotation Property ToC

IRI: http://www.w3.org/2002/07/owl#versionInfo

Namespace Declarations back to ToC

default namespace
http://semanticchemistry.github.io/semanticchemistry/ontology/cheminf.owl#
bibo
http://purl.org/ontology/bibo/
cheminf
http://semanticscience.org/ontology/cheminf.owl#
cheminf2
http://www.semanticweb.org/ontologies/cheminf.owl#
dc
http://purl.org/dc/elements/1.1/
iao
http://purl.obolibrary.org/obo/iao/
obo
http://purl.obolibrary.org/obo/
oboInOwl
http://www.geneontology.org/formats/oboInOwl#
ontologies
http://www.semanticweb.org/ontologies/
ontology
http://semanticchemistry.github.io/semanticchemistry/ontology/
owl
http://www.w3.org/2002/07/owl#
rdf
http://www.w3.org/1999/02/22-rdf-syntax-ns#
rdfs
http://www.w3.org/2000/01/rdf-schema#
resource
http://semanticscience.org/resource/
ro-owl
http://www.obofoundry.org/ro/ro.owl#
xsd
http://www.w3.org/2001/XMLSchema#

This HTML document was obtained by processing the OWL ontology source code through LODE, Live OWL Documentation Environment, developed by Silvio Peroni.