ConfGen/MoleculeFunctions.hpp File Reference

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

#include "CDPL/ConfGen/APIPrefix.hpp"

Go to the source code of this file.

Namespaces
	CDPL
	The namespace of the Chemical Data Processing Library.
	CDPL::Chem
	Contains classes and functions related to chemistry.
	CDPL::ConfGen
	Contains classes and functions related to conformer ensemble generation.

Functions
CDPL_CONFGEN_API void	CDPL::ConfGen::prepareForConformerGeneration (Chem::Molecule &mol, bool canonicalize=false)
	Prepares mol for conformer generation by completing its hydrogens, perceiving SSSR, ring flags, implicit hydrogen counts, hybridization states, aromaticity and (optionally) canonicalizing the atom ordering. More...

Detailed Description

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