RDKit::Descriptors Namespace Reference

Classes
class	CrippenParams
	a class used to store Crippen parameters More...
class	CrippenParamCollection
	singleton class for retrieving Crippen parameters More...
Namespaces
namespace	AtomPairs
Functions
void	getCrippenAtomContribs (const ROMol &mol, std::vector< double > &logpContribs, std::vector< double > &mrContribs, bool force=false)
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
double	CalcAMW (const ROMol &mol, bool onlyHeavy=false)
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
double	calcLabuteASA (const ROMol &mol, bool includeHs=true, bool force=false)
	calculates Labute's Approximate Surface Area (ASA from MOE)
Variables
const std::string	crippenVersion = "1.1.0"
const std::string	labuteASAVersion = "1.0.2"

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Function Documentation

double RDKit::Descriptors::CalcAMW	(	const ROMol &	mol,
		bool	onlyHeavy = false
	)

Calculates a molecule's 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

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

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.

void RDKit::Descriptors::getCrippenAtomContribs	(	const ROMol &	mol,
		std::vector< double > &	logpContribs,
		std::vector< double > &	mrContribs,
		bool	force = false
	)

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

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 explict 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.

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Variable Documentation

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

Definition at line 22 of file Crippen.h.

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

Definition at line 17 of file MolSurf.h.