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nmmolhash.h
Go to the documentation of this file.
/*==============================================*/
/* Copyright (C) 2019 NextMove Software */
/* All rights reserved. */
/* */
/* This file is part of molhash. */
/* */
/* The contents are covered by the terms of the */
/* BSD license, which is included in the file */
/* license.txt. */
/*==============================================*/
// This file will disappear in a future release; please don't include it
// directly. Use MolHash.h instead.
#include <RDGeneral/export.h>
#ifndef NMS_MOLHASH_H
#define NMS_MOLHASH_H
#include <string>
#include <vector>
namespace RDKit {
class RWMol;
namespace MolHash {
enum class HashFunction {
AnonymousGraph = 1,
ElementGraph = 2,
CanonicalSmiles = 3,
MurckoScaffold = 4,
ExtendedMurcko = 5,
MolFormula = 6,
AtomBondCounts = 7,
DegreeVector = 8,
Mesomer = 9,
HetAtomTautomer = 10,
HetAtomProtomer = 11,
RedoxPair = 12,
Regioisomer = 13,
NetCharge = 14,
SmallWorldIndexBR = 15,
SmallWorldIndexBRL = 16,
ArthorSubstructureOrder = 17,
HetAtomTautomerv2 =
18, //! Note that this is under active development and the results may
//! change from one release to the next.
};
RDKIT_MOLHASH_EXPORT std::string MolHash(RWMol *mol, HashFunction func,
bool useCXSmiles = false,
unsigned cxFlagsToSkip = 0);
enum class StripType {
AtomStereo = 1,
BondStereo = 2,
Isotope = 4,
AtomMap = 8,
Hydrogen = 16
};
RDKIT_MOLHASH_EXPORT void Strip(RWMol *mol, unsigned int striptype);
RDKIT_MOLHASH_EXPORT void SplitMolecule(RWMol *mol, std::vector<RWMol *> &molv);
} // namespace MolHash
} // namespace RDKit
#endif // NMS_MOLHASH_H
RDKit::RWMol
RWMol is a molecule class that is intended to be edited.
Definition RWMol.h:32
export.h
RDKIT_MOLHASH_EXPORT
#define RDKIT_MOLHASH_EXPORT
Definition export.h:321
RDKit::MolHash::HashFunction
HashFunction
Definition nmmolhash.h:25
RDKit::MolHash::HashFunction::HetAtomProtomer
@ HetAtomProtomer
RDKit::MolHash::HashFunction::DegreeVector
@ DegreeVector
RDKit::MolHash::HashFunction::AtomBondCounts
@ AtomBondCounts
RDKit::MolHash::HashFunction::Mesomer
@ Mesomer
RDKit::MolHash::HashFunction::ExtendedMurcko
@ ExtendedMurcko
RDKit::MolHash::HashFunction::ArthorSubstructureOrder
@ ArthorSubstructureOrder
RDKit::MolHash::HashFunction::HetAtomTautomer
@ HetAtomTautomer
RDKit::MolHash::HashFunction::MurckoScaffold
@ MurckoScaffold
RDKit::MolHash::HashFunction::MolFormula
@ MolFormula
RDKit::MolHash::HashFunction::SmallWorldIndexBRL
@ SmallWorldIndexBRL
RDKit::MolHash::HashFunction::NetCharge
@ NetCharge
RDKit::MolHash::HashFunction::SmallWorldIndexBR
@ SmallWorldIndexBR
RDKit::MolHash::HashFunction::RedoxPair
@ RedoxPair
RDKit::MolHash::HashFunction::Regioisomer
@ Regioisomer
RDKit::MolHash::HashFunction::ElementGraph
@ ElementGraph
RDKit::MolHash::HashFunction::AnonymousGraph
@ AnonymousGraph
RDKit::MolHash::HashFunction::CanonicalSmiles
@ CanonicalSmiles
RDKit::MolHash::HashFunction::HetAtomTautomerv2
@ HetAtomTautomerv2
RDKit::MolHash::MolHash
RDKIT_MOLHASH_EXPORT std::string MolHash(RWMol *mol, HashFunction func, bool useCXSmiles=false, unsigned cxFlagsToSkip=0)
RDKit::MolHash::SplitMolecule
RDKIT_MOLHASH_EXPORT void SplitMolecule(RWMol *mol, std::vector< RWMol * > &molv)
RDKit::MolHash::StripType
StripType
Definition nmmolhash.h:52
RDKit::MolHash::StripType::AtomStereo
@ AtomStereo
RDKit::MolHash::StripType::Isotope
@ Isotope
RDKit::MolHash::StripType::BondStereo
@ BondStereo
RDKit::MolHash::StripType::AtomMap
@ AtomMap
RDKit::MolHash::StripType::Hydrogen
@ Hydrogen
RDKit::MolHash::Strip
RDKIT_MOLHASH_EXPORT void Strip(RWMol *mol, unsigned int striptype)
RDKit
Std stuff.
Definition Abbreviations.h:19
RDKit::rdvalue_is
bool rdvalue_is(const RDValue_cast_t)
Definition RDValue-doublemagic.h:372