MolSurf.h File Reference

Use MolDescriptors.h in client code. More...

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Namespaces
namespace	RDKit
namespace	RDKit::Descriptors
Functions
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
double	RDKit::Descriptors::calcLabuteASA (const ROMol &mol, bool includeHs=true, bool force=false)
	calculates Labute's Approximate Surface Area (ASA from MOE)
Variables
const std::string	RDKit::Descriptors::labuteASAVersion = "1.0.2"

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Detailed Description

Use MolDescriptors.h in client code.

Definition in file MolSurf.h.

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