mirror of
https://github.com/rdkit/rdkit.git
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a102eaf932
* first pass at adding a SubstructMatchParameter struct * start moving the rest of the backend to use the parameters * backend at least mostly moved over * add aromaticMatchesConjugated add tests * switch over the MolBundle too Add templates to reduce duplicated code * support older compilers let's see if it works... * add SubstructMatchParameters to Python wrapper * remove some deprecations and warnings * damn compilers * parameter support for bundles in python wrapper * add the parameters to the java wrappers * response to review
33 lines
1.1 KiB
C++
33 lines
1.1 KiB
C++
//
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// Copyright (C) 2003-2019 Greg Landrum and Rational Discovery LLC
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//
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// @@ All Rights Reserved @@
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// This file is part of the RDKit.
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// The contents are covered by the terms of the BSD license
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// which is included in the file license.txt, found at the root
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// of the RDKit source tree.
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//
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#include <RDGeneral/export.h>
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#ifndef RD_SUBSTRUCT_UTILS_H
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#define RD_SUBSTRUCT_UTILS_H
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#include "SubstructMatch.h"
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namespace RDKit {
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class ROMol;
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class Atom;
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class Bond;
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RDKIT_SUBSTRUCTMATCH_EXPORT double toPrime(const MatchVectType& v);
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RDKIT_SUBSTRUCTMATCH_EXPORT void removeDuplicates(std::vector<MatchVectType>& v,
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unsigned int nAtoms);
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RDKIT_SUBSTRUCTMATCH_EXPORT bool atomCompat(const Atom* a1, const Atom* a2,
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const SubstructMatchParameters& ps);
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RDKIT_SUBSTRUCTMATCH_EXPORT bool chiralAtomCompat(const Atom* a1,
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const Atom* a2);
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RDKIT_SUBSTRUCTMATCH_EXPORT bool bondCompat(const Bond* b1, const Bond* b2,
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const SubstructMatchParameters& ps);
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} // namespace RDKit
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#endif
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