Pharm/MoleculeFunctions.hpp File Reference

Declaration of functions that operate on Chem::Molecule instances. More...

#include "CDPL/Pharm/APIPrefix.hpp"

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Namespaces
	CDPL
	The namespace of the Chemical Data Processing Library.
	CDPL::Chem
	Contains classes and functions related to chemistry.
	CDPL::Pharm
	Contains classes and functions related to pharmacophore perception and pharmacophore applications.

Functions
CDPL_PHARM_API void	CDPL::Pharm::prepareForPharmacophoreGeneration (Chem::Molecule &mol, bool calc_hyd=true, bool from_logp=false)
	Prepares mol for downstream pharmacophore generation by completing its hydrogens, perceiving SSSR, ring flags, implicit H counts, hybridization states and aromaticity, generating 3D coordinates for newly added hydrogens and (optionally) calculating per-atom hydrophobicities. More...

Detailed Description

Declaration of functions that operate on Chem::Molecule instances.