ReactionChemistry.hh File Reference

apply RDKit's reaction-based fragment addition to a ResidueType More...

#include <core/chemical/rdkit/RDKit.fwd.hh>
#include <protocols/chemistries/Chemistry.hh>
#include <core/chemical/AtomRefMapping.hh>
#include <core/chemical/MutableResidueType.fwd.hh>
#include <numeric/random/WeightedSampler.hh>
#include <string>
#include <rdkit/GraphMol/Substruct/SubstructMatch.h>

Classes
class	protocols::drug_design::ReactionChemistry

Namespaces
	protocols
	The instance of Loops contained by AbrelaxApplication should be replaced by a LoopsOP.
	protocols::drug_design

Detailed Description

apply RDKit's reaction-based fragment addition to a ResidueType

An abstract base class for Chemistries which use RDKit reactions.

Author

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