Namespaces
namespace	detail

Classes
class	CrippenParamCollection
	singleton class for retrieving Crippen parameters More...

class	CrippenParams
	a class used to store Crippen parameters More...

class	DoubleCubicLatticeVolume

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	AtomFeatVect (const ROMol &, std::vector< double > &res, int atomid=0, bool addchiral=false)

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)

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)

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)

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)

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)

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)

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=nullptr)

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 double	calcPhi (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=nullptr, std::vector< std::string > atomTypeLabels=nullptr)

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

RDKIT_DESCRIPTORS_EXPORT double	calcClogP (const ROMol &mol)
	calculate the default Wildman-Crippen LogP for a molecule

RDKIT_DESCRIPTORS_EXPORT double	calcMR (const ROMol &mol)
	calculate the default Wildman-Crippen MR Estimate for a molecule

RDKIT_DESCRIPTORS_EXPORT unsigned int	calcLipinskiHBA (const ROMol &mol)
	calculates the standard Lipinski HBA definition (number of Ns and Os)

RDKIT_DESCRIPTORS_EXPORT unsigned int	calcLipinskiHBD (const ROMol &mol)

RDKIT_DESCRIPTORS_EXPORT unsigned int	calcNumRotatableBonds (const ROMol &mol, NumRotatableBondsOptions useStrictDefinition=Default)
	calculates the number of rotatable bonds

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

RDKIT_DESCRIPTORS_EXPORT unsigned int	calcNumHBA (const ROMol &mol)
	calculates the number of H-bond acceptors

RDKIT_DESCRIPTORS_EXPORT unsigned int	calcNumHeteroatoms (const ROMol &mol)
	calculates the number of heteroatoms

RDKIT_DESCRIPTORS_EXPORT unsigned int	calcNumAmideBonds (const ROMol &mol)
	calculates the number of amide bonds

RDKIT_DESCRIPTORS_EXPORT double	calcFractionCSP3 (const ROMol &mol)
	calculates the fraction of carbons that are SP3 hybridized

RDKIT_DESCRIPTORS_EXPORT unsigned int	calcNumRings (const ROMol &mol)
	calculates the number of SSSR rings

RDKIT_DESCRIPTORS_EXPORT unsigned int	calcNumAromaticRings (const ROMol &mol)
	calculates the number of aromatic SSSR rings

RDKIT_DESCRIPTORS_EXPORT unsigned int	calcNumAliphaticRings (const ROMol &mol)

RDKIT_DESCRIPTORS_EXPORT unsigned int	calcNumSaturatedRings (const ROMol &mol)
	calculates the number of saturated SSSR rings

RDKIT_DESCRIPTORS_EXPORT unsigned int	calcNumHeterocycles (const ROMol &mol)
	calculates the number of SSSR heterocycles

RDKIT_DESCRIPTORS_EXPORT unsigned int	calcNumAromaticHeterocycles (const ROMol &mol)
	calculates the number of aromatic SSSR heterocycles

RDKIT_DESCRIPTORS_EXPORT unsigned int	calcNumAromaticCarbocycles (const ROMol &mol)
	calculates the number of aromatic SSSR carbocycles

RDKIT_DESCRIPTORS_EXPORT unsigned int	calcNumSaturatedHeterocycles (const ROMol &mol)
	calculates the number of saturated SSSR heterocycles

RDKIT_DESCRIPTORS_EXPORT unsigned int	calcNumSaturatedCarbocycles (const ROMol &mol)
	calculates the number of saturated SSSR carbocycles

RDKIT_DESCRIPTORS_EXPORT unsigned int	calcNumAliphaticHeterocycles (const ROMol &mol)

RDKIT_DESCRIPTORS_EXPORT unsigned int	calcNumAliphaticCarbocycles (const ROMol &mol)

RDKIT_DESCRIPTORS_EXPORT unsigned int	calcNumSpiroAtoms (const ROMol &mol, std::vector< unsigned int > *atoms=nullptr)

RDKIT_DESCRIPTORS_EXPORT unsigned int	calcNumBridgeheadAtoms (const ROMol &mol, std::vector< unsigned int > *atoms=nullptr)

RDKIT_DESCRIPTORS_EXPORT unsigned	numAtomStereoCenters (const ROMol &mol)
	calculates the total number of atom stereo centers

RDKIT_DESCRIPTORS_EXPORT unsigned	numUnspecifiedAtomStereoCenters (const ROMol &mol)

RDKIT_DESCRIPTORS_EXPORT void	registerDescriptors ()
	Helper function to register the descriptors with the descriptor service.

RDKIT_DESCRIPTORS_EXPORT double	calcAMW (const ROMol &mol, bool onlyHeavy=false)

RDKIT_DESCRIPTORS_EXPORT unsigned int	calcNumHeavyAtoms (const ROMol &mol)

RDKIT_DESCRIPTORS_EXPORT unsigned int	calcNumAtoms (const ROMol &mol)

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

RDKIT_DESCRIPTORS_EXPORT double	calcLabuteASA (const ROMol &mol, bool includeHs=true, bool force=false)
	calculates Labute's Approximate Surface Area (ASA from MOE)

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

RDKIT_DESCRIPTORS_EXPORT double	calcTPSA (const ROMol &mol, bool force=false, bool includeSandP=false)
	calculates the TPSA value for a molecule

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

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

RDKIT_DESCRIPTORS_EXPORT std::vector< double >	calcPEOE_VSA (const ROMol &mol, std::vector< double > *bins=nullptr, 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

RDKIT_DESCRIPTORS_EXPORT void	calcOxidationNumbers (const ROMol &mol)

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

RDKIT_DESCRIPTORS_EXPORT PROP_RANGE_QUERY *	makePropertyRangeQuery (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	AtomFeatVersion = "1.0.0"

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	PhiVersion = "1.0.0"

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"

RDKIT_DESCRIPTORS_EXPORT const std::string	NumRotatableBondsVersion

RDKIT_DESCRIPTORS_EXPORT const std::string	NumHBDVersion

RDKIT_DESCRIPTORS_EXPORT const std::string	NumHBAVersion

RDKIT_DESCRIPTORS_EXPORT const std::string	NumHeteroatomsVersion

RDKIT_DESCRIPTORS_EXPORT const std::string	NumAmideBondsVersion

RDKIT_DESCRIPTORS_EXPORT const std::string	FractionCSP3Version

RDKIT_DESCRIPTORS_EXPORT const std::string	NumRingsVersion

RDKIT_DESCRIPTORS_EXPORT const std::string	NumAromaticRingsVersion

RDKIT_DESCRIPTORS_EXPORT const std::string	NumAliphaticRingsVersion

RDKIT_DESCRIPTORS_EXPORT const std::string	NumSaturatedRingsVersion

RDKIT_DESCRIPTORS_EXPORT const std::string	NumHeterocyclesVersion

RDKIT_DESCRIPTORS_EXPORT const std::string	NumAromaticHeterocyclesVersion

RDKIT_DESCRIPTORS_EXPORT const std::string	NumAromaticCarbocyclesVersion

RDKIT_DESCRIPTORS_EXPORT const std::string	NumSaturatedHeterocyclesVersion

RDKIT_DESCRIPTORS_EXPORT const std::string	NumSaturatedCarbocyclesVersion

RDKIT_DESCRIPTORS_EXPORT const std::string	NumAliphaticHeterocyclesVersion

RDKIT_DESCRIPTORS_EXPORT const std::string	NumAliphaticCarbocyclesVersion

RDKIT_DESCRIPTORS_EXPORT const std::string	NumSpiroAtomsVersion

RDKIT_DESCRIPTORS_EXPORT const std::string	NumBridgeheadAtomsVersion

RDKIT_DESCRIPTORS_EXPORT const std::string	NumAtomStereoCentersVersion

RDKIT_DESCRIPTORS_EXPORT const std::string	NumUnspecifiedAtomStereoCentersVersion
	calculates the number of unspecified stereo atom stereo centers

RDKIT_DESCRIPTORS_EXPORT const std::string	amwVersion

RDKIT_DESCRIPTORS_EXPORT const std::string	NumHeavyAtomsVersion

RDKIT_DESCRIPTORS_EXPORT const std::string	NumAtomsVersion

RDKIT_DESCRIPTORS_EXPORT const 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

typedef Queries::AndQuery<int, const ROMol &, true> RDKit::Descriptors::PROP_AND_QUERY

Definition at line 93 of file Property.h.

◆ PROP_BOOL_QUERY

typedef Queries::Query<bool, const ROMol &, true> RDKit::Descriptors::PROP_BOOL_QUERY

Definition at line 92 of file Property.h.

◆ PROP_EQUALS_QUERY

typedef Queries::EqualityQuery<double, const ROMol &, true> RDKit::Descriptors::PROP_EQUALS_QUERY

Definition at line 97 of file Property.h.

◆ PROP_GREATER_QUERY

typedef Queries::GreaterQuery<double, const ROMol &, true> RDKit::Descriptors::PROP_GREATER_QUERY

Definition at line 99 of file Property.h.

◆ PROP_GREATEREQUAL_QUERY

typedef Queries::GreaterEqualQuery<double, const ROMol &, true> RDKit::Descriptors::PROP_GREATEREQUAL_QUERY

Definition at line 102 of file Property.h.

◆ PROP_LESS_QUERY

typedef Queries::LessQuery<double, const ROMol &, true> RDKit::Descriptors::PROP_LESS_QUERY

Definition at line 104 of file Property.h.

◆ PROP_LESSEQUAL_QUERY

typedef Queries::LessEqualQuery<double, const ROMol &, true> RDKit::Descriptors::PROP_LESSEQUAL_QUERY

Definition at line 107 of file Property.h.

◆ PROP_OR_QUERY

typedef Queries::OrQuery<int, const ROMol &, true> RDKit::Descriptors::PROP_OR_QUERY

Definition at line 94 of file Property.h.

◆ PROP_RANGE_QUERY

typedef Queries::RangeQuery<double, const ROMol &, true> RDKit::Descriptors::PROP_RANGE_QUERY

Definition at line 109 of file Property.h.

◆ PROP_XOR_QUERY

typedef Queries::XOrQuery<int, const ROMol &, true> RDKit::Descriptors::PROP_XOR_QUERY

Definition at line 95 of file Property.h.

Enumeration Type Documentation

◆ NumRotatableBondsOptions

enum RDKit::Descriptors::NumRotatableBondsOptions

Enumerator
Default
NonStrict
Strict
StrictLinkages

Definition at line 35 of file Lipinski.h.

Function Documentation

◆ AtomFeatVect()

RDKIT_DESCRIPTORS_EXPORT void RDKit::Descriptors::AtomFeatVect	(	const ROMol &	,
		std::vector< double > &	res,
		int	atomid = `0`,
		bool	addchiral = `false`
	)

◆ 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

mol	the molecule of interest
force	forces 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

mol	the molecule of interest
force	forces 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

mol	the molecule of interest
force	forces 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

mol	the molecule of interest
force	forces 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

mol	the molecule of interest
force	forces 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

mol	the molecule of interest
force	forces 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

mol	the molecule of interest
force	forces 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

mol	the molecule of interest
force	forces 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

mol	the molecule of interest
force	forces 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

mol	the molecule of interest
force	forces 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

mol	the molecule of interest
n	the order of the connectivity index
force	forces 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

mol	the molecule of interest
n	the order of the connectivity index
force	forces 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

mol	the 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

mol	the molecule of interest
logp	used to return the logp estimate
mr	used 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.
force	forces 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 = `nullptr`
	)

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

Note: Because hybridization is used to calculate this, results may differ from other implementations which have different conventions for assigning hybridization

Parameters

mol	the molecule of interest
atomContribs	if provided, this will be used to return the contributions of the individual atoms to the value. These do not necessarily 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)

Note: Because hybridization is used to calculate this, results may differ from other implementations which have different conventions for assigning hybridization

Parameters

mol	the 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)

Note: Because hybridization is used to calculate this results may differ from other implementations which have different conventions for assigning hybridization

Parameters

mol	the 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, 1991)

Note: Because hybridization is used to calculate this results may differ from other implementations which have different conventions for assigning hybridization

Parameters

mol	the 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

mol	the 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 bonds)

◆ calcMolFormula()

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

Calculates a molecule's formula

Parameters

mol	the molecule of interest
separateIsotopes	if true, isotopes will show up separately in the formula. So C[13CH2]O will give the formula: C[13C]H6O
abbreviateHIsotopes	if 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

mol	the 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

mol	the 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 carbocycles

◆ calcNumAliphaticHeterocycles()

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

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

◆ calcNumAliphaticRings()

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

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

◆ 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

◆ calcNumAtoms()

RDKIT_DESCRIPTORS_EXPORT unsigned int RDKit::Descriptors::calcNumAtoms ( const ROMol & mol )

◆ calcNumBridgeheadAtoms()

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

calculates the number of bridgehead atoms (atoms shared between rings that share at least two bonds)

◆ 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

◆ calcNumHeavyAtoms()

RDKIT_DESCRIPTORS_EXPORT unsigned int RDKit::Descriptors::calcNumHeavyAtoms ( const ROMol & mol )

◆ 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

mol	the molecule of interest
strict	if 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

mol	the molecule of interest
strict	if 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 = `nullptr`
	)

calculates the number of spiro atoms (atoms shared between rings that share exactly one atom)

◆ calcOxidationNumbers()

RDKIT_DESCRIPTORS_EXPORT void RDKit::Descriptors::calcOxidationNumbers ( const ROMol & mol )

Calculates the oxidation numbers (states) of the atoms in a molecule and stores them in the property _OxidationNumber on the atoms. Uses Pauling electronegativies. This is experimental code, still under development.

Parameters

mol	the molecule of interest

◆ calcPEOE_VSA()

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

◆ calcPhi()

RDKIT_DESCRIPTORS_EXPORT double RDKit::Descriptors::calcPhi ( const ROMol & mol )

calculate the Kier Phi value for a molecule From Quantitative Structure-Activity Relationships 8, 221–224 (1989).

Note: Because hybridization is used to calculate this results may differ from other implementations which have different conventions for assigning hybridization

Parameters

mol	the molecule of interest

◆ calcSlogP_VSA()

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

◆ calcSMR_VSA()

RDKIT_DESCRIPTORS_EXPORT std::vector< double > RDKit::Descriptors::calcSMR_VSA	(	const ROMol &	mol,
		std::vector< double > *	bins = `nullptr`,
		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

mol	the 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

coords	the atom coordinates
dist	storage for the four distance distributions
points	storage 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

coords	the atom coordinates
points	vector with the points
dist	storage 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

dist	vector with the four distance distributions
descriptor	storage 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

d1	descriptor 1
d2	descriptor 2
weights	the 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 = `nullptr`,
		std::vector< std::string > *	atomTypeLabels = `nullptr`
	)

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

mol	the molecule of interest
logpContribs	used to return the logp contributions, must be equal in length to the number of atoms
mrContribs	used to return the MR contributions, must be equal in length to the number of atoms
force	forces the value to be recalculated instead of pulled from the cache
atomTypes	if provided will be used to return the indices of the atom types, should be as long as the number of atoms
atomTypeLabels	if 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

mol	the molecule of interest
Vi	used to return the explicit atom contribs
hContrib	used 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

mol	the molecule of interest
Vi	used 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 112 of file Property.h.

References RDKit::Descriptors::Properties::getProperty(), and RDKit::rdvalue_is().

◆ 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

mol	the molecule of interest
descriptor	storage for the computed USR descriptor
confId	the 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

mol	the molecule of interest
descriptor	storage for the computed USR descriptor
confId	the conformer Id

Variable Documentation

◆ amwVersion

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

extern

Calculates a molecule's average molecular weight

Parameters

mol	the 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

◆ AtomFeatVersion

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

Definition at line 31 of file AtomFeat.h.

◆ 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

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

extern

Calculates a molecule's exact molecular weight

Parameters

mol	the 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

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

extern

◆ hallKierAlphaVersion

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

Definition at line 152 of file ConnectivityDescriptors.h.

◆ kappa1Version

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

Definition at line 164 of file ConnectivityDescriptors.h.

◆ kappa2Version

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

Definition at line 176 of file ConnectivityDescriptors.h.

◆ kappa3Version

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

Definition at line 189 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

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

extern

◆ NumAliphaticHeterocyclesVersion

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

extern

◆ NumAliphaticRingsVersion

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

extern

◆ NumAmideBondsVersion

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

extern

◆ NumAromaticCarbocyclesVersion

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

extern

◆ NumAromaticHeterocyclesVersion

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

extern

◆ NumAromaticRingsVersion

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

extern

◆ NumAtomStereoCentersVersion

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

extern

◆ NumAtomsVersion

RDKIT_DESCRIPTORS_EXPORT const std::string RDKit::Descriptors::NumAtomsVersion

extern

Calculates a molecule's number of atoms

Parameters

mol	the molecule of interest

Returns: the number of atoms

◆ NumBridgeheadAtomsVersion

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

extern

◆ NumHBAVersion

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

extern

◆ NumHBDVersion

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

extern

◆ NumHeavyAtomsVersion

RDKIT_DESCRIPTORS_EXPORT const std::string RDKit::Descriptors::NumHeavyAtomsVersion

extern

Calculates a molecule's number of heavy (non-hydrogen) atoms

Parameters

mol	the molecule of interest

Returns: the number of heavy atoms

◆ NumHeteroatomsVersion

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

extern

◆ NumHeterocyclesVersion

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

extern

◆ NumRingsVersion

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

extern

◆ NumRotatableBondsVersion

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

extern

◆ NumSaturatedCarbocyclesVersion

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

extern

◆ NumSaturatedHeterocyclesVersion

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

extern

◆ NumSaturatedRingsVersion

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

extern

◆ NumSpiroAtomsVersion

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

extern

◆ NumUnspecifiedAtomStereoCentersVersion

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

extern

calculates the number of unspecified stereo atom stereo centers

◆ PhiVersion

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

Definition at line 201 of file ConnectivityDescriptors.h.

◆ tpsaVersion

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

Definition at line 65 of file MolSurf.h.

Namespaces

Classes

Typedefs

Enumerations

Functions

Variables

Typedef Documentation

◆ PROP_AND_QUERY

◆ PROP_BOOL_QUERY

◆ PROP_EQUALS_QUERY

◆ PROP_GREATER_QUERY

◆ PROP_GREATEREQUAL_QUERY

◆ PROP_LESS_QUERY

◆ PROP_LESSEQUAL_QUERY

◆ PROP_OR_QUERY

◆ PROP_RANGE_QUERY

◆ PROP_XOR_QUERY

Enumeration Type Documentation

◆ NumRotatableBondsOptions

Function Documentation

◆ AtomFeatVect()

◆ AUTOCORR2D()

◆ calcAMW()

◆ calcChi0n()

◆ calcChi0v()

◆ calcChi1n()

◆ calcChi1v()

◆ calcChi2n()

◆ calcChi2v()

◆ calcChi3n()

◆ calcChi3v()

◆ calcChi4n()

◆ calcChi4v()

◆ calcChiNn()

◆ calcChiNv()

◆ calcClogP()

◆ calcCrippenDescriptors()

◆ calcCustomProp_VSA()

◆ calcExactMW()

◆ calcFractionCSP3()

◆ calcHallKierAlpha()

◆ calcKappa1()

◆ calcKappa2()

◆ calcKappa3()

◆ calcLabuteASA()

◆ calcLipinskiHBA()

◆ calcLipinskiHBD()

◆ calcMolFormula()

◆ calcMQNs()

◆ calcMR()

◆ calcNumAliphaticCarbocycles()

◆ calcNumAliphaticHeterocycles()

◆ calcNumAliphaticRings()

◆ calcNumAmideBonds()

◆ calcNumAromaticCarbocycles()

◆ calcNumAromaticHeterocycles()

◆ calcNumAromaticRings()

◆ calcNumAtoms()

◆ calcNumBridgeheadAtoms()

◆ calcNumHBA()

◆ calcNumHBD()

◆ calcNumHeavyAtoms()

◆ calcNumHeteroatoms()

◆ calcNumHeterocycles()

◆ calcNumRings()

◆ calcNumRotatableBonds() [1/2]

◆ calcNumRotatableBonds() [2/2]

◆ calcNumSaturatedCarbocycles()

◆ calcNumSaturatedHeterocycles()

◆ calcNumSaturatedRings()

◆ calcNumSpiroAtoms()

◆ calcOxidationNumbers()

◆ calcPEOE_VSA()

◆ calcPhi()

◆ calcSlogP_VSA()

◆ calcSMR_VSA()

◆ calcTPSA()

◆ calcUSRDistributions()

◆ calcUSRDistributionsFromPoints()

◆ calcUSRFromDistributions()