RDKit
Open-source cheminformatics and machine learning.
RDKit::Descriptors Namespace Reference

Namespaces

 detail
 

Classes

class  CrippenParamCollection
 singleton class for retrieving Crippen parameters More...
 
class  CrippenParams
 a class used to store Crippen parameters More...
 
class  Properties
 Holds a collection of properties for computation purposes. More...
 
struct  PropertyFunctor
 

Typedefs

typedef Queries::Query< bool, const ROMol &, true > PROP_BOOL_QUERY
 
typedef Queries::AndQuery< int, const ROMol &, true > PROP_AND_QUERY
 
typedef Queries::OrQuery< int, const ROMol &, true > PROP_OR_QUERY
 
typedef Queries::XOrQuery< int, const ROMol &, true > PROP_XOR_QUERY
 
typedef Queries::EqualityQuery< double, const ROMol &, true > PROP_EQUALS_QUERY
 
typedef Queries::GreaterQuery< double, const ROMol &, true > PROP_GREATER_QUERY
 
typedef Queries::GreaterEqualQuery< double, const ROMol &, true > PROP_GREATEREQUAL_QUERY
 
typedef Queries::LessQuery< double, const ROMol &, true > PROP_LESS_QUERY
 
typedef Queries::LessEqualQuery< double, const ROMol &, true > PROP_LESSEQUAL_QUERY
 
typedef Queries::RangeQuery< double, const ROMol &, true > PROP_RANGE_QUERY
 

Enumerations

enum  NumRotatableBondsOptions { Default = -1, NonStrict = 0, Strict = 1, StrictLinkages = 2 }
 

Functions

RDKIT_DESCRIPTORS_EXPORT void AUTOCORR2D (const ROMol &, std::vector< double > &res, const std::string &customAtomPropName="")
 
RDKIT_DESCRIPTORS_EXPORT double calcChi0v (const ROMol &mol, bool force=false)
 From equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991) More...
 
RDKIT_DESCRIPTORS_EXPORT double calcChi1v (const ROMol &mol, bool force=false)
 From equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991) More...
 
RDKIT_DESCRIPTORS_EXPORT double calcChi2v (const ROMol &mol, bool force=false)
 From equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991) More...
 
RDKIT_DESCRIPTORS_EXPORT double calcChi3v (const ROMol &mol, bool force=false)
 From equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991) More...
 
RDKIT_DESCRIPTORS_EXPORT double calcChi4v (const ROMol &mol, bool force=false)
 From equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991) More...
 
RDKIT_DESCRIPTORS_EXPORT double calcChiNv (const ROMol &mol, unsigned int n, bool force=false)
 From equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991) More...
 
RDKIT_DESCRIPTORS_EXPORT double calcChi0n (const ROMol &mol, bool force=false)
 
RDKIT_DESCRIPTORS_EXPORT double calcChi1n (const ROMol &mol, bool force=false)
 
RDKIT_DESCRIPTORS_EXPORT double calcChi2n (const ROMol &mol, bool force=false)
 
RDKIT_DESCRIPTORS_EXPORT double calcChi3n (const ROMol &mol, bool force=false)
 
RDKIT_DESCRIPTORS_EXPORT double calcChi4n (const ROMol &mol, bool force=false)
 
RDKIT_DESCRIPTORS_EXPORT double calcChiNn (const ROMol &mol, unsigned int n, bool force=false)
 
RDKIT_DESCRIPTORS_EXPORT double calcHallKierAlpha (const ROMol &mol, std::vector< double > *atomContribs=0)
 
RDKIT_DESCRIPTORS_EXPORT double calcKappa1 (const ROMol &mol)
 
RDKIT_DESCRIPTORS_EXPORT double calcKappa2 (const ROMol &mol)
 
RDKIT_DESCRIPTORS_EXPORT double calcKappa3 (const ROMol &mol)
 
RDKIT_DESCRIPTORS_EXPORT void getCrippenAtomContribs (const ROMol &mol, std::vector< double > &logpContribs, std::vector< double > &mrContribs, bool force=false, std::vector< unsigned int > *atomTypes=0, std::vector< std::string > *atomTypeLabels=0)
 
RDKIT_DESCRIPTORS_EXPORT void calcCrippenDescriptors (const ROMol &mol, double &logp, double &mr, bool includeHs=true, bool force=false)
 generate Wildman-Crippen LogP and MR estimates for a molecule More...
 
RDKIT_DESCRIPTORS_EXPORT double calcClogP (const ROMol &mol)
 calculate the default Wildman-Crippen LogP for a molecule More...
 
RDKIT_DESCRIPTORS_EXPORT double calcMR (const ROMol &mol)
 calculate the default Wildman-Crippen MR Estimate for a molecule More...
 
RDKIT_DESCRIPTORS_EXPORT unsigned int calcLipinskiHBA (const ROMol &mol)
 calculates the standard Lipinski HBA definition (number of Ns and Os) More...
 
RDKIT_DESCRIPTORS_EXPORT unsigned int calcLipinskiHBD (const ROMol &mol)
 calculates the standard Lipinski HBA definition (number of N-H and O-H More...
 
RDKIT_DESCRIPTORS_EXPORT unsigned int calcNumRotatableBonds (const ROMol &mol, NumRotatableBondsOptions useStrictDefinition=Default)
 calculates the number of rotatable bonds More...
 
RDKIT_DESCRIPTORS_EXPORT unsigned int calcNumRotatableBonds (const ROMol &mol, bool strict)
 
RDKIT_DESCRIPTORS_EXPORT unsigned int calcNumHBD (const ROMol &mol)
 calculates the number of H-bond donors More...
 
RDKIT_DESCRIPTORS_EXPORT unsigned int calcNumHBA (const ROMol &mol)
 calculates the number of H-bond acceptors More...
 
RDKIT_DESCRIPTORS_EXPORT unsigned int calcNumHeteroatoms (const ROMol &mol)
 calculates the number of heteroatoms More...
 
RDKIT_DESCRIPTORS_EXPORT unsigned int calcNumAmideBonds (const ROMol &mol)
 calculates the number of amide bonds More...
 
RDKIT_DESCRIPTORS_EXPORT double calcFractionCSP3 (const ROMol &mol)
 calculates the fraction of carbons that are SP3 hybridized More...
 
RDKIT_DESCRIPTORS_EXPORT unsigned int calcNumRings (const ROMol &mol)
 calculates the number of SSSR rings More...
 
RDKIT_DESCRIPTORS_EXPORT unsigned int calcNumAromaticRings (const ROMol &mol)
 calculates the number of aromatic SSSR rings More...
 
RDKIT_DESCRIPTORS_EXPORT unsigned int calcNumAliphaticRings (const ROMol &mol)
 calculates the number of aliphatic (at least one non-aromatic bond) SSSR More...
 
RDKIT_DESCRIPTORS_EXPORT unsigned int calcNumSaturatedRings (const ROMol &mol)
 calculates the number of saturated SSSR rings More...
 
RDKIT_DESCRIPTORS_EXPORT unsigned int calcNumHeterocycles (const ROMol &mol)
 calculates the number of SSSR heterocycles More...
 
RDKIT_DESCRIPTORS_EXPORT unsigned int calcNumAromaticHeterocycles (const ROMol &mol)
 calculates the number of aromatic SSSR heterocycles More...
 
RDKIT_DESCRIPTORS_EXPORT unsigned int calcNumAromaticCarbocycles (const ROMol &mol)
 calculates the number of aromatic SSSR carbocycles More...
 
RDKIT_DESCRIPTORS_EXPORT unsigned int calcNumSaturatedHeterocycles (const ROMol &mol)
 calculates the number of saturated SSSR heterocycles More...
 
RDKIT_DESCRIPTORS_EXPORT unsigned int calcNumSaturatedCarbocycles (const ROMol &mol)
 calculates the number of saturated SSSR carbocycles More...
 
RDKIT_DESCRIPTORS_EXPORT unsigned int calcNumAliphaticHeterocycles (const ROMol &mol)
 calculates the number of aliphatic (at least one non-aromatic bond) SSSR More...
 
RDKIT_DESCRIPTORS_EXPORT unsigned int calcNumAliphaticCarbocycles (const ROMol &mol)
 calculates the number of aliphatic (at least one non-aromatic bond) SSSR More...
 
RDKIT_DESCRIPTORS_EXPORT unsigned int calcNumSpiroAtoms (const ROMol &mol, std::vector< unsigned int > *atoms=NULL)
 calculates the number of spiro atoms (atoms shared between rings that share More...
 
RDKIT_DESCRIPTORS_EXPORT unsigned int calcNumBridgeheadAtoms (const ROMol &mol, std::vector< unsigned int > *atoms=NULL)
 calculates the number of bridgehead atoms (atoms shared between rings that More...
 
RDKIT_DESCRIPTORS_EXPORT unsigned numAtomStereoCenters (const ROMol &mol)
 calculates the total number of atom stereo centers More...
 
RDKIT_DESCRIPTORS_EXPORT unsigned numUnspecifiedAtomStereoCenters (const ROMol &mol)
 
RDKIT_DESCRIPTORS_EXPORT void registerDescriptors ()
 Helper function to register the descriptors with the descriptor service. More...
 
RDKIT_DESCRIPTORS_EXPORT double calcAMW (const ROMol &mol, bool onlyHeavy=false)
 
RDKIT_DESCRIPTORS_EXPORT double calcExactMW (const ROMol &mol, bool onlyHeavy=false)
 
RDKIT_DESCRIPTORS_EXPORT std::string calcMolFormula (const ROMol &mol, bool separateIsotopes=false, bool abbreviateHIsotopes=true)
 
RDKIT_DESCRIPTORS_EXPORT double getLabuteAtomContribs (const ROMol &mol, std::vector< double > &Vi, double &hContrib, bool includeHs=true, bool force=false)
 calculates atomic contributions to Labute's Approximate Surface Area More...
 
RDKIT_DESCRIPTORS_EXPORT double calcLabuteASA (const ROMol &mol, bool includeHs=true, bool force=false)
 calculates Labute's Approximate Surface Area (ASA from MOE) More...
 
RDKIT_DESCRIPTORS_EXPORT double getTPSAAtomContribs (const ROMol &mol, std::vector< double > &Vi, bool force=false, bool includeSandP=false)
 calculates atomic contributions to the TPSA value More...
 
RDKIT_DESCRIPTORS_EXPORT double calcTPSA (const ROMol &mol, bool force=false, bool includeSandP=false)
 calculates the TPSA value for a molecule More...
 
RDKIT_DESCRIPTORS_EXPORT std::vector< double > calcSlogP_VSA (const ROMol &mol, std::vector< double > *bins=0, bool force=false)
 
RDKIT_DESCRIPTORS_EXPORT std::vector< double > calcSMR_VSA (const ROMol &mol, std::vector< double > *bins=0, bool force=false)
 
RDKIT_DESCRIPTORS_EXPORT std::vector< double > calcPEOE_VSA (const ROMol &mol, std::vector< double > *bins=0, bool force=false)
 
RDKIT_DESCRIPTORS_EXPORT std::vector< double > calcCustomProp_VSA (const ROMol &mol, const std::string &customPropName, const std::vector< double > &bins, bool force=false)
 
RDKIT_DESCRIPTORS_EXPORT std::vector< unsigned int > calcMQNs (const ROMol &mol, bool force=false)
 calculates MQN descriptors More...
 
template<class T >
T * makePropertyQuery (const std::string &name, double what)
 
RDKIT_DESCRIPTORS_EXPORT PROP_RANGE_QUERYmakePropertyRangeQuery (const std::string &name, double min, double max)
 
RDKIT_DESCRIPTORS_EXPORT void USR (const ROMol &mol, std::vector< double > &descriptor, int confId=-1)
 
RDKIT_DESCRIPTORS_EXPORT void USRCAT (const ROMol &mol, std::vector< double > &descriptor, std::vector< std::vector< unsigned int >> &atomIds, int confId=-1)
 
RDKIT_DESCRIPTORS_EXPORT void calcUSRDistributions (const RDGeom::Point3DConstPtrVect &coords, std::vector< std::vector< double >> &dist, std::vector< RDGeom::Point3D > &points)
 
RDKIT_DESCRIPTORS_EXPORT void calcUSRDistributionsFromPoints (const RDGeom::Point3DConstPtrVect &coords, const std::vector< RDGeom::Point3D > &points, std::vector< std::vector< double >> &dist)
 
RDKIT_DESCRIPTORS_EXPORT void calcUSRFromDistributions (const std::vector< std::vector< double >> &dist, std::vector< double > &descriptor)
 
RDKIT_DESCRIPTORS_EXPORT double calcUSRScore (const std::vector< double > &d1, const std::vector< double > &d2, const std::vector< double > &weights)
 

Variables

const std::string AUTOCORR2DVersion = "1.0.0"
 
const std::string chi0vVersion = "1.2.0"
 
const std::string chi1vVersion = "1.2.0"
 
const std::string chi2vVersion = "1.2.0"
 
const std::string chi3vVersion = "1.2.0"
 
const std::string chi4vVersion = "1.2.0"
 
const std::string chiNvVersion = "1.2.0"
 
const std::string chi0nVersion = "1.2.0"
 
const std::string chi1nVersion = "1.2.0"
 
const std::string chi2nVersion = "1.2.0"
 
const std::string chi3nVersion = "1.2.0"
 
const std::string chi4nVersion = "1.2.0"
 
const std::string chiNnVersion = "1.2.0"
 
const std::string hallKierAlphaVersion = "1.2.0"
 
const std::string kappa1Version = "1.1.0"
 
const std::string kappa2Version = "1.1.0"
 
const std::string kappa3Version = "1.1.0"
 
const std::string crippenVersion = "1.2.0"
 
const std::string CrippenClogPVersion = crippenVersion
 
const std::string CrippenMRVersion = crippenVersion
 
const std::string lipinskiHBAVersion = "1.0.0"
 
const std::string lipinskiHBDVersion = "2.0.0"
 
const RDKIT_DESCRIPTORS_EXPORT std::string NumRotatableBondsVersion
 
const RDKIT_DESCRIPTORS_EXPORT std::string NumHBDVersion
 
const RDKIT_DESCRIPTORS_EXPORT std::string NumHBAVersion
 
const RDKIT_DESCRIPTORS_EXPORT std::string NumHeteroatomsVersion
 
const RDKIT_DESCRIPTORS_EXPORT std::string NumAmideBondsVersion
 
const RDKIT_DESCRIPTORS_EXPORT std::string FractionCSP3Version
 
const RDKIT_DESCRIPTORS_EXPORT std::string NumRingsVersion
 
const RDKIT_DESCRIPTORS_EXPORT std::string NumAromaticRingsVersion
 
const RDKIT_DESCRIPTORS_EXPORT std::string NumAliphaticRingsVersion
 
const RDKIT_DESCRIPTORS_EXPORT std::string NumSaturatedRingsVersion
 
const RDKIT_DESCRIPTORS_EXPORT std::string NumHeterocyclesVersion
 
const RDKIT_DESCRIPTORS_EXPORT std::string NumAromaticHeterocyclesVersion
 
const RDKIT_DESCRIPTORS_EXPORT std::string NumAromaticCarbocyclesVersion
 
const RDKIT_DESCRIPTORS_EXPORT std::string NumSaturatedHeterocyclesVersion
 
const RDKIT_DESCRIPTORS_EXPORT std::string NumSaturatedCarbocyclesVersion
 
const RDKIT_DESCRIPTORS_EXPORT std::string NumAliphaticHeterocyclesVersion
 
const RDKIT_DESCRIPTORS_EXPORT std::string NumAliphaticCarbocyclesVersion
 
const RDKIT_DESCRIPTORS_EXPORT std::string NumSpiroAtomsVersion
 
const RDKIT_DESCRIPTORS_EXPORT std::string NumBridgeheadAtomsVersion
 
const RDKIT_DESCRIPTORS_EXPORT std::string NumAtomStereoCentersVersion
 
const RDKIT_DESCRIPTORS_EXPORT std::string NumUnspecifiedAtomStereoCentersVersion
 calculates the number of unspecified stereo atom stereo centers More...
 
const RDKIT_DESCRIPTORS_EXPORT std::string amwVersion
 
const RDKIT_DESCRIPTORS_EXPORT std::string exactmwVersion
 
const std::string labuteASAVersion = "1.0.2"
 
const std::string tpsaVersion = "2.0.0"
 
const std::string MQNVersion = "1.0.0"
 

Typedef Documentation

◆ PROP_AND_QUERY

Definition at line 90 of file Property.h.

◆ PROP_BOOL_QUERY

Definition at line 89 of file Property.h.

◆ PROP_EQUALS_QUERY

Definition at line 94 of file Property.h.

◆ PROP_GREATER_QUERY

Definition at line 96 of file Property.h.

◆ PROP_GREATEREQUAL_QUERY

Definition at line 99 of file Property.h.

◆ PROP_LESS_QUERY

Definition at line 101 of file Property.h.

◆ PROP_LESSEQUAL_QUERY

Definition at line 104 of file Property.h.

◆ PROP_OR_QUERY

Definition at line 91 of file Property.h.

◆ PROP_RANGE_QUERY

Definition at line 106 of file Property.h.

◆ PROP_XOR_QUERY

Definition at line 92 of file Property.h.

Enumeration Type Documentation

◆ NumRotatableBondsOptions

Enumerator
Default 
NonStrict 
Strict 
StrictLinkages 

Definition at line 35 of file Lipinski.h.

Function Documentation

◆ AUTOCORR2D()

RDKIT_DESCRIPTORS_EXPORT void RDKit::Descriptors::AUTOCORR2D ( const ROMol ,
std::vector< double > &  res,
const std::string &  customAtomPropName = "" 
)

◆ calcAMW()

RDKIT_DESCRIPTORS_EXPORT double RDKit::Descriptors::calcAMW ( const ROMol mol,
bool  onlyHeavy = false 
)

◆ calcChi0n()

RDKIT_DESCRIPTORS_EXPORT double RDKit::Descriptors::calcChi0n ( const ROMol mol,
bool  force = false 
)

Similar to Hall Kier ChiXv, but uses nVal instead of valence This makes a big difference after we get out of the first row.

Parameters
molthe molecule of interest
forceforces the value to be recalculated instead of pulled from the cache

◆ calcChi0v()

RDKIT_DESCRIPTORS_EXPORT double RDKit::Descriptors::calcChi0v ( const ROMol mol,
bool  force = false 
)

From equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)

Parameters
molthe molecule of interest
forceforces the value to be recalculated instead of pulled from the cache

◆ calcChi1n()

RDKIT_DESCRIPTORS_EXPORT double RDKit::Descriptors::calcChi1n ( const ROMol mol,
bool  force = false 
)

Similar to Hall Kier ChiXv, but uses nVal instead of valence This makes a big difference after we get out of the first row.

Parameters
molthe molecule of interest
forceforces the value to be recalculated instead of pulled from the cache

◆ calcChi1v()

RDKIT_DESCRIPTORS_EXPORT double RDKit::Descriptors::calcChi1v ( const ROMol mol,
bool  force = false 
)

From equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)

Parameters
molthe molecule of interest
forceforces the value to be recalculated instead of pulled from the cache

◆ calcChi2n()

RDKIT_DESCRIPTORS_EXPORT double RDKit::Descriptors::calcChi2n ( const ROMol mol,
bool  force = false 
)

Similar to Hall Kier ChiXv, but uses nVal instead of valence This makes a big difference after we get out of the first row.

Parameters
molthe molecule of interest
forceforces the value to be recalculated instead of pulled from the cache

◆ calcChi2v()

RDKIT_DESCRIPTORS_EXPORT double RDKit::Descriptors::calcChi2v ( const ROMol mol,
bool  force = false 
)

From equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)

Parameters
molthe molecule of interest
forceforces the value to be recalculated instead of pulled from the cache

◆ calcChi3n()

RDKIT_DESCRIPTORS_EXPORT double RDKit::Descriptors::calcChi3n ( const ROMol mol,
bool  force = false 
)

Similar to Hall Kier ChiXv, but uses nVal instead of valence This makes a big difference after we get out of the first row.

Parameters
molthe molecule of interest
forceforces the value to be recalculated instead of pulled from the cache

◆ calcChi3v()

RDKIT_DESCRIPTORS_EXPORT double RDKit::Descriptors::calcChi3v ( const ROMol mol,
bool  force = false 
)

From equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)

Parameters
molthe molecule of interest
forceforces the value to be recalculated instead of pulled from the cache

◆ calcChi4n()

RDKIT_DESCRIPTORS_EXPORT double RDKit::Descriptors::calcChi4n ( const ROMol mol,
bool  force = false 
)

Similar to Hall Kier ChiXv, but uses nVal instead of valence This makes a big difference after we get out of the first row.

Parameters
molthe molecule of interest
forceforces the value to be recalculated instead of pulled from the cache

◆ calcChi4v()

RDKIT_DESCRIPTORS_EXPORT double RDKit::Descriptors::calcChi4v ( const ROMol mol,
bool  force = false 
)

From equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)

Parameters
molthe molecule of interest
forceforces the value to be recalculated instead of pulled from the cache

◆ calcChiNn()

RDKIT_DESCRIPTORS_EXPORT double RDKit::Descriptors::calcChiNn ( const ROMol mol,
unsigned int  n,
bool  force = false 
)

Similar to Hall Kier ChiXv, but uses nVal instead of valence This makes a big difference after we get out of the first row.

Parameters
molthe molecule of interest
nthe order of the connectivity index
forceforces the value to be recalculated instead of pulled from the cache

◆ calcChiNv()

RDKIT_DESCRIPTORS_EXPORT double RDKit::Descriptors::calcChiNv ( const ROMol mol,
unsigned int  n,
bool  force = false 
)

From equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)

Parameters
molthe molecule of interest
nthe order of the connectivity index
forceforces the value to be recalculated instead of pulled from the cache

◆ calcClogP()

RDKIT_DESCRIPTORS_EXPORT double RDKit::Descriptors::calcClogP ( const ROMol mol)

calculate the default Wildman-Crippen LogP for a molecule

See calcCrippenDescriptors

Parameters
molthe molecule of interest

◆ calcCrippenDescriptors()

RDKIT_DESCRIPTORS_EXPORT void RDKit::Descriptors::calcCrippenDescriptors ( const ROMol mol,
double &  logp,
double &  mr,
bool  includeHs = true,
bool  force = false 
)

generate Wildman-Crippen LogP and MR estimates for a molecule

Uses an atom-based scheme based on the values in the paper: S. A. Wildman and G. M. Crippen JCICS 39 868-873 (1999)

Parameters
molthe molecule of interest
logpused to return the logp estimate
mrused to return the MR estimate
includeHs(optional) if this is true (the default), a copy of mol is made and Hs are added to it. If false, Hs that are not explicitly present in the graph will not be included.
forceforces the value to be recalculated instead of pulled from the cache

◆ calcCustomProp_VSA()

RDKIT_DESCRIPTORS_EXPORT std::vector<double> RDKit::Descriptors::calcCustomProp_VSA ( const ROMol mol,
const std::string &  customPropName,
const std::vector< double > &  bins,
bool  force = false 
)

◆ calcExactMW()

RDKIT_DESCRIPTORS_EXPORT double RDKit::Descriptors::calcExactMW ( const ROMol mol,
bool  onlyHeavy = false 
)

◆ calcFractionCSP3()

RDKIT_DESCRIPTORS_EXPORT double RDKit::Descriptors::calcFractionCSP3 ( const ROMol mol)

calculates the fraction of carbons that are SP3 hybridized

◆ calcHallKierAlpha()

RDKIT_DESCRIPTORS_EXPORT double RDKit::Descriptors::calcHallKierAlpha ( const ROMol mol,
std::vector< double > *  atomContribs = 0 
)

calculate the Hall-Kier alpha value for a molecule From equation (58) of Rev. Comp. Chem. vol 2, 367-422, (1991)

Parameters
molthe molecule of interest
atomContribsif provided, this will be used to return the contributions of the individual atoms to the value. These do not neccessarily sum to the full value. Note: this can be a time-consuming calculation.

◆ calcKappa1()

RDKIT_DESCRIPTORS_EXPORT double RDKit::Descriptors::calcKappa1 ( const ROMol mol)

calculate the Hall-Kier kappa1 value for a molecule From equations (58) and (59) of Rev. Comp. Chem. vol 2, 367-422, (1991)

Parameters
molthe molecule of interest

◆ calcKappa2()

RDKIT_DESCRIPTORS_EXPORT double RDKit::Descriptors::calcKappa2 ( const ROMol mol)

calculate the Hall-Kier kappa2 value for a molecule From equations (58) and (60) of Rev. Comp. Chem. vol 2, 367-422, (1991)

Parameters
molthe molecule of interest

◆ calcKappa3()

RDKIT_DESCRIPTORS_EXPORT double RDKit::Descriptors::calcKappa3 ( const ROMol mol)

calculate the Hall-Kier kappa3 value for a molecule From equations (58), (61) and (62) of Rev. Comp. Chem. vol 2, 367-422,

Parameters
molthe molecule of interest

◆ calcLabuteASA()

RDKIT_DESCRIPTORS_EXPORT double RDKit::Descriptors::calcLabuteASA ( const ROMol mol,
bool  includeHs = true,
bool  force = false 
)

calculates Labute's Approximate Surface Area (ASA from MOE)

Definition from P. Labute's article in the Journal of the Chemical Computing Group and J. Mol. Graph. Mod. 18 464-477 (2000)

Parameters
molthe molecule of interest
includeHs(optional) if this is true (the default), the contribution of H atoms to the ASA will be included.
force(optional) calculate the value even if it's cached.

◆ calcLipinskiHBA()

RDKIT_DESCRIPTORS_EXPORT unsigned int RDKit::Descriptors::calcLipinskiHBA ( const ROMol mol)

calculates the standard Lipinski HBA definition (number of Ns and Os)

◆ calcLipinskiHBD()

RDKIT_DESCRIPTORS_EXPORT unsigned int RDKit::Descriptors::calcLipinskiHBD ( const ROMol mol)

calculates the standard Lipinski HBA definition (number of N-H and O-H

◆ calcMolFormula()

RDKIT_DESCRIPTORS_EXPORT std::string RDKit::Descriptors::calcMolFormula ( const ROMol mol,
bool  separateIsotopes = false,
bool  abbreviateHIsotopes = true 
)

Calculates a molecule's formula

Parameters
molthe molecule of interest
separateIsotopesif true, isotopes will show up separately in the formula. So C[13CH2]O will give the formula: C[13C]H6O
abbreviateHIsotopesif true, 2H and 3H will be represented as D and T instead of [2H] and [3H]. This only applies if separateIsotopes is true
Returns
the formula as a string

◆ calcMQNs()

RDKIT_DESCRIPTORS_EXPORT std::vector<unsigned int> RDKit::Descriptors::calcMQNs ( const ROMol mol,
bool  force = false 
)

calculates MQN descriptors

Definition from Nguyen, K. T., Blum, L. C., Van Deursen, R. & Reymond, J.-L. "Classification of Organic Molecules by Molecular Quantum Numbers." ChemMedChem 4, 1803–1805 (2009).

Parameters
molthe molecule of interest
force(optional) calculate the values even if they are cached.
Returns
a vector with the MQNs

◆ calcMR()

RDKIT_DESCRIPTORS_EXPORT double RDKit::Descriptors::calcMR ( const ROMol mol)

calculate the default Wildman-Crippen MR Estimate for a molecule

See calcCrippenDescriptors

Parameters
molthe molecule of interest

◆ calcNumAliphaticCarbocycles()

RDKIT_DESCRIPTORS_EXPORT unsigned int RDKit::Descriptors::calcNumAliphaticCarbocycles ( const ROMol mol)

calculates the number of aliphatic (at least one non-aromatic bond) SSSR

◆ calcNumAliphaticHeterocycles()

RDKIT_DESCRIPTORS_EXPORT unsigned int RDKit::Descriptors::calcNumAliphaticHeterocycles ( const ROMol mol)

calculates the number of aliphatic (at least one non-aromatic bond) SSSR

◆ calcNumAliphaticRings()

RDKIT_DESCRIPTORS_EXPORT unsigned int RDKit::Descriptors::calcNumAliphaticRings ( const ROMol mol)

calculates the number of aliphatic (at least one non-aromatic bond) SSSR

◆ calcNumAmideBonds()

RDKIT_DESCRIPTORS_EXPORT unsigned int RDKit::Descriptors::calcNumAmideBonds ( const ROMol mol)

calculates the number of amide bonds

◆ calcNumAromaticCarbocycles()

RDKIT_DESCRIPTORS_EXPORT unsigned int RDKit::Descriptors::calcNumAromaticCarbocycles ( const ROMol mol)

calculates the number of aromatic SSSR carbocycles

◆ calcNumAromaticHeterocycles()

RDKIT_DESCRIPTORS_EXPORT unsigned int RDKit::Descriptors::calcNumAromaticHeterocycles ( const ROMol mol)

calculates the number of aromatic SSSR heterocycles

◆ calcNumAromaticRings()

RDKIT_DESCRIPTORS_EXPORT unsigned int RDKit::Descriptors::calcNumAromaticRings ( const ROMol mol)

calculates the number of aromatic SSSR rings

◆ calcNumBridgeheadAtoms()

RDKIT_DESCRIPTORS_EXPORT unsigned int RDKit::Descriptors::calcNumBridgeheadAtoms ( const ROMol mol,
std::vector< unsigned int > *  atoms = NULL 
)

calculates the number of bridgehead atoms (atoms shared between rings that

◆ calcNumHBA()

RDKIT_DESCRIPTORS_EXPORT unsigned int RDKit::Descriptors::calcNumHBA ( const ROMol mol)

calculates the number of H-bond acceptors

◆ calcNumHBD()

RDKIT_DESCRIPTORS_EXPORT unsigned int RDKit::Descriptors::calcNumHBD ( const ROMol mol)

calculates the number of H-bond donors

◆ calcNumHeteroatoms()

RDKIT_DESCRIPTORS_EXPORT unsigned int RDKit::Descriptors::calcNumHeteroatoms ( const ROMol mol)

calculates the number of heteroatoms

◆ calcNumHeterocycles()

RDKIT_DESCRIPTORS_EXPORT unsigned int RDKit::Descriptors::calcNumHeterocycles ( const ROMol mol)

calculates the number of SSSR heterocycles

◆ calcNumRings()

RDKIT_DESCRIPTORS_EXPORT unsigned int RDKit::Descriptors::calcNumRings ( const ROMol mol)

calculates the number of SSSR rings

◆ calcNumRotatableBonds() [1/2]

RDKIT_DESCRIPTORS_EXPORT unsigned int RDKit::Descriptors::calcNumRotatableBonds ( const ROMol mol,
bool  strict 
)

calculates the number of rotatable bonds ( backwards compatibility function, deprecated, please use calcNumRotatableBonds(const ROMol&, int)

Parameters
molthe molecule of interest
strictif Strict == true, uses NumRotatableBondsOptions::Strict

◆ calcNumRotatableBonds() [2/2]

RDKIT_DESCRIPTORS_EXPORT unsigned int RDKit::Descriptors::calcNumRotatableBonds ( const ROMol mol,
NumRotatableBondsOptions  useStrictDefinition = Default 
)

calculates the number of rotatable bonds

Parameters
molthe molecule of interest
strictif Strict, a stricter definition of rotable bonds is used this excludes amides, esters, etc. if StrictLinkages, a much stricter definition that handles rotatable bonds between rings as well. if Default - uses the default choice (normally Strict)

◆ calcNumSaturatedCarbocycles()

RDKIT_DESCRIPTORS_EXPORT unsigned int RDKit::Descriptors::calcNumSaturatedCarbocycles ( const ROMol mol)

calculates the number of saturated SSSR carbocycles

◆ calcNumSaturatedHeterocycles()

RDKIT_DESCRIPTORS_EXPORT unsigned int RDKit::Descriptors::calcNumSaturatedHeterocycles ( const ROMol mol)

calculates the number of saturated SSSR heterocycles

◆ calcNumSaturatedRings()

RDKIT_DESCRIPTORS_EXPORT unsigned int RDKit::Descriptors::calcNumSaturatedRings ( const ROMol mol)

calculates the number of saturated SSSR rings

◆ calcNumSpiroAtoms()

RDKIT_DESCRIPTORS_EXPORT unsigned int RDKit::Descriptors::calcNumSpiroAtoms ( const ROMol mol,
std::vector< unsigned int > *  atoms = NULL 
)

calculates the number of spiro atoms (atoms shared between rings that share

◆ calcPEOE_VSA()

RDKIT_DESCRIPTORS_EXPORT std::vector<double> RDKit::Descriptors::calcPEOE_VSA ( const ROMol mol,
std::vector< double > *  bins = 0,
bool  force = false 
)

◆ calcSlogP_VSA()

RDKIT_DESCRIPTORS_EXPORT std::vector<double> RDKit::Descriptors::calcSlogP_VSA ( const ROMol mol,
std::vector< double > *  bins = 0,
bool  force = false 
)

◆ calcSMR_VSA()

RDKIT_DESCRIPTORS_EXPORT std::vector<double> RDKit::Descriptors::calcSMR_VSA ( const ROMol mol,
std::vector< double > *  bins = 0,
bool  force = false 
)

◆ calcTPSA()

RDKIT_DESCRIPTORS_EXPORT double RDKit::Descriptors::calcTPSA ( const ROMol mol,
bool  force = false,
bool  includeSandP = false 
)

calculates the TPSA value for a molecule

The TPSA definition is from: P. Ertl, B. Rohde, P. Selzer Fast Calculation of Molecular Polar Surface Area as a Sum of Fragment-based Contributions and Its Application to the Prediction of Drug Transport Properties, J.Med.Chem. 43, 3714-3717, 2000 By default the calculation does not include contributions from S or P atoms, this can be be changed with the includeSandP argument.

Parameters
molthe molecule of interest
force(optional) calculate the value even if it's cached.
includeSandP(optional) include contributions from S and P atoms

◆ calcUSRDistributions()

RDKIT_DESCRIPTORS_EXPORT void RDKit::Descriptors::calcUSRDistributions ( const RDGeom::Point3DConstPtrVect coords,
std::vector< std::vector< double >> &  dist,
std::vector< RDGeom::Point3D > &  points 
)

Calculates the four distance distributions for the USR descriptor

Parameters
coordsthe atom coordinates
diststorage for the four distance distributions
pointsstorage for the four points

◆ calcUSRDistributionsFromPoints()

RDKIT_DESCRIPTORS_EXPORT void RDKit::Descriptors::calcUSRDistributionsFromPoints ( const RDGeom::Point3DConstPtrVect coords,
const std::vector< RDGeom::Point3D > &  points,
std::vector< std::vector< double >> &  dist 
)

Calculates the four distance distributions for the USR descriptor

Parameters
coordsthe atom coordinates
pointsvector with the points
diststorage for the distance distributions

◆ calcUSRFromDistributions()

RDKIT_DESCRIPTORS_EXPORT void RDKit::Descriptors::calcUSRFromDistributions ( const std::vector< std::vector< double >> &  dist,
std::vector< double > &  descriptor 
)

Calculates the USR descriptor from the four distance distributions

Parameters
distvector with the four distance distributions
descriptorstorage for the computed USR descriptor

◆ calcUSRScore()

RDKIT_DESCRIPTORS_EXPORT double RDKit::Descriptors::calcUSRScore ( const std::vector< double > &  d1,
const std::vector< double > &  d2,
const std::vector< double > &  weights 
)

Calculates the score between two USRCAT descriptors with weights

Parameters
d1descriptor 1
d2descriptor 2
weightsthe weights for each subset of moments
Returns
the score

◆ getCrippenAtomContribs()

RDKIT_DESCRIPTORS_EXPORT void RDKit::Descriptors::getCrippenAtomContribs ( const ROMol mol,
std::vector< double > &  logpContribs,
std::vector< double > &  mrContribs,
bool  force = false,
std::vector< unsigned int > *  atomTypes = 0,
std::vector< std::string > *  atomTypeLabels = 0 
)

generate atomic contributions to the Wildman-Crippen LogP and MR estimates for a molecule

Uses an atom-based scheme based on the values in the paper: S. A. Wildman and G. M. Crippen JCICS 39 868-873 (1999)

Parameters
molthe molecule of interest
logpContribsused to return the logp contributions, must be equal in length to the number of atoms
mrContribsused to return the MR contributions, must be equal in length to the number of atoms
forceforces the value to be recalculated instead of pulled from the cache
atomTypesif provided will be used to return the indices of the atom types, should be as long as the number of atoms
atomTypeLabelsif provided will be used to return the labels of the atom types, should be as long as the number of atoms

◆ getLabuteAtomContribs()

RDKIT_DESCRIPTORS_EXPORT double RDKit::Descriptors::getLabuteAtomContribs ( const ROMol mol,
std::vector< double > &  Vi,
double &  hContrib,
bool  includeHs = true,
bool  force = false 
)

calculates atomic contributions to Labute's Approximate Surface Area

Definition from P. Labute's article in the Journal of the Chemical Computing Group and J. Mol. Graph. Mod. 18 464-477 (2000)

Parameters
molthe molecule of interest
Viused to return the explict atom contribs
hContribused to return the H contributions (if calculated)
includeHs(optional) if this is true (the default), the contribution of H atoms to the ASA will be included.
force(optional) calculate the values even if they are cached.
Returns
the sum of the atomic contributions

◆ getTPSAAtomContribs()

RDKIT_DESCRIPTORS_EXPORT double RDKit::Descriptors::getTPSAAtomContribs ( const ROMol mol,
std::vector< double > &  Vi,
bool  force = false,
bool  includeSandP = false 
)

calculates atomic contributions to the TPSA value

The TPSA definition is from: P. Ertl, B. Rohde, P. Selzer Fast Calculation of Molecular Polar Surface Area as a Sum of Fragment-based Contributions and Its Application to the Prediction of Drug Transport Properties, J.Med.Chem. 43, 3714-3717, 2000 By default the calculation does not include contributions from S or P atoms, this can be be changed with the includeSandP argument.

Parameters
molthe molecule of interest
Viused to return the atom contribs
force(optional) calculate the values even if they are cached.
includeSandP(optional) include contributions from S and P atoms
Returns
the sum of the atomic contributions

◆ makePropertyQuery()

template<class T >
T* RDKit::Descriptors::makePropertyQuery ( const std::string &  name,
double  what 
)

Definition at line 109 of file Property.h.

References RDKit::Descriptors::Properties::getProperty().

◆ makePropertyRangeQuery()

RDKIT_DESCRIPTORS_EXPORT PROP_RANGE_QUERY* RDKit::Descriptors::makePropertyRangeQuery ( const std::string &  name,
double  min,
double  max 
)

◆ numAtomStereoCenters()

RDKIT_DESCRIPTORS_EXPORT unsigned RDKit::Descriptors::numAtomStereoCenters ( const ROMol mol)

calculates the total number of atom stereo centers

◆ numUnspecifiedAtomStereoCenters()

RDKIT_DESCRIPTORS_EXPORT unsigned RDKit::Descriptors::numUnspecifiedAtomStereoCenters ( const ROMol mol)

◆ registerDescriptors()

RDKIT_DESCRIPTORS_EXPORT void RDKit::Descriptors::registerDescriptors ( )

Helper function to register the descriptors with the descriptor service.

◆ USR()

RDKIT_DESCRIPTORS_EXPORT void RDKit::Descriptors::USR ( const ROMol mol,
std::vector< double > &  descriptor,
int  confId = -1 
)

Calculates the ultra-fast shape recognition (USR) descriptor

Reference: P. J. Ballester, W. G. Richards, JCC (2007), 28, 1711 - 1723.

Derived from RDKit Python implementation of Jan Domanski who derived his code from Adrian Schreyer's code: http://hg.adrianschreyer.eu/usrcat/src/70e075d93cd2?at=default

Parameters
molthe molecule of interest
descriptorstorage for the computed USR descriptor
confIdthe conformer Id

◆ USRCAT()

RDKIT_DESCRIPTORS_EXPORT void RDKit::Descriptors::USRCAT ( const ROMol mol,
std::vector< double > &  descriptor,
std::vector< std::vector< unsigned int >> &  atomIds,
int  confId = -1 
)

Calculates the ultra-fast shape recognition with CREDO atom types (USRCAT) descriptor

Reference: A. M. Schreyer, T. Blundell, J. Cheminf. (2012), 4, 27.

Derived from Python implementation Adrian Schreyer: http://hg.adrianschreyer.eu/usrcat/src/70e075d93cd2?at=default

Parameters
molthe molecule of interest
descriptorstorage for the computed USR descriptor
confIdthe conformer Id

Variable Documentation

◆ amwVersion

const RDKIT_DESCRIPTORS_EXPORT std::string RDKit::Descriptors::amwVersion

Calculates a molecule's average molecular weight

Parameters
molthe molecule of interest
onlyHeavy(optional) if this is true (the default is false), only heavy atoms will be included in the MW calculation
Returns
the AMW

◆ AUTOCORR2DVersion

const std::string RDKit::Descriptors::AUTOCORR2DVersion = "1.0.0"

Definition at line 43 of file AUTOCORR2D.h.

◆ chi0nVersion

const std::string RDKit::Descriptors::chi0nVersion = "1.2.0"

Definition at line 87 of file ConnectivityDescriptors.h.

◆ chi0vVersion

const std::string RDKit::Descriptors::chi0vVersion = "1.2.0"

Definition at line 35 of file ConnectivityDescriptors.h.

◆ chi1nVersion

const std::string RDKit::Descriptors::chi1nVersion = "1.2.0"

Definition at line 96 of file ConnectivityDescriptors.h.

◆ chi1vVersion

const std::string RDKit::Descriptors::chi1vVersion = "1.2.0"

Definition at line 43 of file ConnectivityDescriptors.h.

◆ chi2nVersion

const std::string RDKit::Descriptors::chi2nVersion = "1.2.0"

Definition at line 105 of file ConnectivityDescriptors.h.

◆ chi2vVersion

const std::string RDKit::Descriptors::chi2vVersion = "1.2.0"

Definition at line 51 of file ConnectivityDescriptors.h.

◆ chi3nVersion

const std::string RDKit::Descriptors::chi3nVersion = "1.2.0"

Definition at line 114 of file ConnectivityDescriptors.h.

◆ chi3vVersion

const std::string RDKit::Descriptors::chi3vVersion = "1.2.0"

Definition at line 59 of file ConnectivityDescriptors.h.

◆ chi4nVersion

const std::string RDKit::Descriptors::chi4nVersion = "1.2.0"

Definition at line 123 of file ConnectivityDescriptors.h.

◆ chi4vVersion

const std::string RDKit::Descriptors::chi4vVersion = "1.2.0"

Definition at line 67 of file ConnectivityDescriptors.h.

◆ chiNnVersion

const std::string RDKit::Descriptors::chiNnVersion = "1.2.0"

Definition at line 134 of file ConnectivityDescriptors.h.

◆ chiNvVersion

const std::string RDKit::Descriptors::chiNvVersion = "1.2.0"

Definition at line 77 of file ConnectivityDescriptors.h.

◆ CrippenClogPVersion

const std::string RDKit::Descriptors::CrippenClogPVersion = crippenVersion

Definition at line 89 of file Crippen.h.

◆ CrippenMRVersion

const std::string RDKit::Descriptors::CrippenMRVersion = crippenVersion

Definition at line 97 of file Crippen.h.

◆ crippenVersion

const std::string RDKit::Descriptors::crippenVersion = "1.2.0"

Definition at line 27 of file Crippen.h.

◆ exactmwVersion

const RDKIT_DESCRIPTORS_EXPORT std::string RDKit::Descriptors::exactmwVersion

Calculates a molecule's exact molecular weight

Parameters
molthe molecule of interest
onlyHeavy(optional) if this is true (the default is false), only heavy atoms will be included in the MW calculation
Returns
the exact MW

◆ FractionCSP3Version

const RDKIT_DESCRIPTORS_EXPORT std::string RDKit::Descriptors::FractionCSP3Version

◆ hallKierAlphaVersion

const std::string RDKit::Descriptors::hallKierAlphaVersion = "1.2.0"

Definition at line 148 of file ConnectivityDescriptors.h.

◆ kappa1Version

const std::string RDKit::Descriptors::kappa1Version = "1.1.0"

Definition at line 156 of file ConnectivityDescriptors.h.

◆ kappa2Version

const std::string RDKit::Descriptors::kappa2Version = "1.1.0"

Definition at line 164 of file ConnectivityDescriptors.h.

◆ kappa3Version

const std::string RDKit::Descriptors::kappa3Version = "1.1.0"

Definition at line 173 of file ConnectivityDescriptors.h.

◆ labuteASAVersion

const std::string RDKit::Descriptors::labuteASAVersion = "1.0.2"

Definition at line 25 of file MolSurf.h.

◆ lipinskiHBAVersion

const std::string RDKit::Descriptors::lipinskiHBAVersion = "1.0.0"

Definition at line 26 of file Lipinski.h.

◆ lipinskiHBDVersion

const std::string RDKit::Descriptors::lipinskiHBDVersion = "2.0.0"

Definition at line 30 of file Lipinski.h.

◆ MQNVersion

const std::string RDKit::Descriptors::MQNVersion = "1.0.0"

Definition at line 25 of file MQN.h.

◆ NumAliphaticCarbocyclesVersion

const RDKIT_DESCRIPTORS_EXPORT std::string RDKit::Descriptors::NumAliphaticCarbocyclesVersion

◆ NumAliphaticHeterocyclesVersion

const RDKIT_DESCRIPTORS_EXPORT std::string RDKit::Descriptors::NumAliphaticHeterocyclesVersion

◆ NumAliphaticRingsVersion

const RDKIT_DESCRIPTORS_EXPORT std::string RDKit::Descriptors::NumAliphaticRingsVersion

◆ NumAmideBondsVersion

const RDKIT_DESCRIPTORS_EXPORT std::string RDKit::Descriptors::NumAmideBondsVersion

◆ NumAromaticCarbocyclesVersion

const RDKIT_DESCRIPTORS_EXPORT std::string RDKit::Descriptors::NumAromaticCarbocyclesVersion

◆ NumAromaticHeterocyclesVersion

const RDKIT_DESCRIPTORS_EXPORT std::string RDKit::Descriptors::NumAromaticHeterocyclesVersion

◆ NumAromaticRingsVersion

const RDKIT_DESCRIPTORS_EXPORT std::string RDKit::Descriptors::NumAromaticRingsVersion

◆ NumAtomStereoCentersVersion

const RDKIT_DESCRIPTORS_EXPORT std::string RDKit::Descriptors::NumAtomStereoCentersVersion

◆ NumBridgeheadAtomsVersion

const RDKIT_DESCRIPTORS_EXPORT std::string RDKit::Descriptors::NumBridgeheadAtomsVersion

◆ NumHBAVersion

const RDKIT_DESCRIPTORS_EXPORT std::string RDKit::Descriptors::NumHBAVersion

◆ NumHBDVersion

const RDKIT_DESCRIPTORS_EXPORT std::string RDKit::Descriptors::NumHBDVersion

◆ NumHeteroatomsVersion

const RDKIT_DESCRIPTORS_EXPORT std::string RDKit::Descriptors::NumHeteroatomsVersion

◆ NumHeterocyclesVersion

const RDKIT_DESCRIPTORS_EXPORT std::string RDKit::Descriptors::NumHeterocyclesVersion

◆ NumRingsVersion

const RDKIT_DESCRIPTORS_EXPORT std::string RDKit::Descriptors::NumRingsVersion

◆ NumRotatableBondsVersion

const RDKIT_DESCRIPTORS_EXPORT std::string RDKit::Descriptors::NumRotatableBondsVersion

◆ NumSaturatedCarbocyclesVersion

const RDKIT_DESCRIPTORS_EXPORT std::string RDKit::Descriptors::NumSaturatedCarbocyclesVersion

◆ NumSaturatedHeterocyclesVersion

const RDKIT_DESCRIPTORS_EXPORT std::string RDKit::Descriptors::NumSaturatedHeterocyclesVersion

◆ NumSaturatedRingsVersion

const RDKIT_DESCRIPTORS_EXPORT std::string RDKit::Descriptors::NumSaturatedRingsVersion

◆ NumSpiroAtomsVersion

const RDKIT_DESCRIPTORS_EXPORT std::string RDKit::Descriptors::NumSpiroAtomsVersion

◆ NumUnspecifiedAtomStereoCentersVersion

const RDKIT_DESCRIPTORS_EXPORT std::string RDKit::Descriptors::NumUnspecifiedAtomStereoCentersVersion

calculates the number of unspecified stereo atom stereo centers

◆ tpsaVersion

const std::string RDKit::Descriptors::tpsaVersion = "2.0.0"

Definition at line 65 of file MolSurf.h.