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48 lines
2.0 KiB
C++
48 lines
2.0 KiB
C++
//
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// Copyright (C) 2016 Novartis Institutes for BioMedical Research
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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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#pragma once
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#include "StructChecker.h"
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#include "Utilites.h"
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namespace RDKit {
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namespace StructureCheck {
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RDKIT_STRUCTCHECKER_EXPORT RDKit::Bond::BondType convertBondType(AABondType bt);
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RDKIT_STRUCTCHECKER_EXPORT AABondType
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convertBondType(RDKit::Bond::BondType rdbt);
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RDKIT_STRUCTCHECKER_EXPORT unsigned getAtomicNumber(const std::string symbol);
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RDKIT_STRUCTCHECKER_EXPORT bool AtomSymbolMatch(const std::string symbol,
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const std::string pattern);
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RDKIT_STRUCTCHECKER_EXPORT bool LigandMatches(const Atom &a, const Bond &b,
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const Ligand &l,
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bool use_charge = false);
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RDKIT_STRUCTCHECKER_EXPORT bool isBondTypeMatch(const RDKit::Bond &b,
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AABondType lbt);
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RDKIT_STRUCTCHECKER_EXPORT bool RecMatch(const ROMol &mol, unsigned atomIdx,
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const AugmentedAtom &aa,
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const std::vector<Neighbourhood> &nbp,
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bool verbose);
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RDKIT_STRUCTCHECKER_EXPORT bool AAMatch(
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const ROMol &mol, unsigned i, const AugmentedAtom &aa,
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const std::vector<unsigned> &atom_ring_status,
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const std::vector<Neighbourhood> &nbp, bool verbose);
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RDKIT_STRUCTCHECKER_EXPORT bool TransformAugmentedAtoms(
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RWMol &mol,
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const std::vector<std::pair<AugmentedAtom, AugmentedAtom>> &aapair,
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bool verbose);
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RDKIT_STRUCTCHECKER_EXPORT bool CheckAtoms(
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const ROMol &mol, const std::vector<AugmentedAtom> &good_atoms,
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bool verbose);
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} // namespace StructureCheck
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} // namespace RDKit
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