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/*==============================================*/
/* 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.
HetAtomProtomerv2 =
19, //! 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
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