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28112aaef9
* add ability to block atoms/bonds from participating in tautomer zones * be more structured with the atom flag * response to review --------- Co-authored-by: = <=>
73 lines
2.2 KiB
C++
73 lines
2.2 KiB
C++
/*==============================================*/
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/* Copyright (C) 2019 NextMove Software */
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/* All rights reserved. */
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/* */
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/* This file is part of molhash. */
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/* */
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/* The contents are covered by the terms of the */
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/* BSD license, which is included in the file */
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/* license.txt. */
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/*==============================================*/
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// This file will disappear in a future release; please don't include it
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// directly. Use MolHash.h instead.
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#include <RDGeneral/export.h>
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#ifndef NMS_MOLHASH_H
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#define NMS_MOLHASH_H
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#include <string>
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#include <vector>
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namespace RDKit {
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class RWMol;
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namespace MolHash {
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// atoms or bonds with this property set (value not important) will not be
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// included in tautomerism when using the HetAtomTautomerv2 or
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// HetAtomProtomerv2 hash functions.
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constexpr const char *excludeFromTautomerismProp =
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"_MolHashExcludeFromTautomerism";
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enum class HashFunction {
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AnonymousGraph = 1,
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ElementGraph = 2,
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CanonicalSmiles = 3,
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MurckoScaffold = 4,
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ExtendedMurcko = 5,
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MolFormula = 6,
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AtomBondCounts = 7,
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DegreeVector = 8,
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Mesomer = 9,
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HetAtomTautomer = 10,
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HetAtomProtomer = 11,
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RedoxPair = 12,
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Regioisomer = 13,
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NetCharge = 14,
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SmallWorldIndexBR = 15,
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SmallWorldIndexBRL = 16,
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ArthorSubstructureOrder = 17,
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HetAtomTautomerv2 =
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18, //! Note that this is under active development and the results may
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//! change from one release to the next.
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HetAtomProtomerv2 =
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19, //! Note that this is under active development and the results may
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//! change from one release to the next.
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};
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RDKIT_MOLHASH_EXPORT std::string MolHash(RWMol *mol, HashFunction func,
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bool useCXSmiles = false,
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unsigned cxFlagsToSkip = 0);
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enum class StripType {
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AtomStereo = 1,
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BondStereo = 2,
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Isotope = 4,
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AtomMap = 8,
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Hydrogen = 16
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};
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RDKIT_MOLHASH_EXPORT void Strip(RWMol *mol, unsigned int striptype);
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RDKIT_MOLHASH_EXPORT void SplitMolecule(RWMol *mol, std::vector<RWMol *> &molv);
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} // namespace MolHash
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} // namespace RDKit
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#endif // NMS_MOLHASH_H
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