RDMolToRestype.hh File Reference

A class for creating a residuetype based on a RDKit molecule. More...

#include <core/chemical/MutableResidueType.fwd.hh>
#include <core/chemical/AtomRefMapping.hh>
#include <string>
#include <rdkit/GraphMol/ROMol.h>

Classes
class	core::chemical::rdkit::RDMolToRestype

Namespaces
	core
	A class for reading in the atom type properties.
	core::chemical
	core::chemical::rdkit

Detailed Description

A class for creating a residuetype based on a RDKit molecule.

This class takes a RDKit molecule and converts it into a ResidueType.

Author

Rocco Moretti (rmore.nosp@m.ttia.nosp@m.se@gm.nosp@m.ail..nosp@m.com)