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75 lines
3.1 KiB
C++
75 lines
3.1 KiB
C++
//
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// Copyright (c) 2014, Novartis Institutes for BioMedical Research Inc.
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// All rights reserved.
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//
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// Redistribution and use in source and binary forms, with or without
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// modification, are permitted provided that the following conditions are
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// met:
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//
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// * Redistributions of source code must retain the above copyright
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// notice, this list of conditions and the following disclaimer.
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// * Redistributions in binary form must reproduce the above
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// copyright notice, this list of conditions and the following
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// disclaimer in the documentation and/or other materials provided
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// with the distribution.
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// * Neither the name of Novartis Institutes for BioMedical Research Inc.
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// nor the names of its contributors may be used to endorse or promote
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// products derived from this software without specific prior written
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// permission.
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//
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// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
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// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
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// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
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// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
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// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
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// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
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// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
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// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
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// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
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// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
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// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
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//
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#include <RDGeneral/export.h>
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#ifndef __RD_REACTION_UTILS_H
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#define __RD_REACTION_UTILS_H
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#include <GraphMol/ChemReactions/Reaction.h>
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namespace RDKit {
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enum ReactionMoleculeType { Reactant, Product, Agent };
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RDKIT_CHEMREACTIONS_EXPORT MOL_SPTR_VECT::const_iterator getStartIterator(
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const ChemicalReaction &rxn, ReactionMoleculeType t);
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RDKIT_CHEMREACTIONS_EXPORT MOL_SPTR_VECT::const_iterator getEndIterator(
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const ChemicalReaction &rxn, ReactionMoleculeType t);
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RDKIT_CHEMREACTIONS_EXPORT bool hasReactantTemplateSubstructMatch(
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const ChemicalReaction &rxn, const ChemicalReaction &query_rxn);
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RDKIT_CHEMREACTIONS_EXPORT bool hasProductTemplateSubstructMatch(
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const ChemicalReaction &rxn, const ChemicalReaction &query_rxn);
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RDKIT_CHEMREACTIONS_EXPORT bool hasAgentTemplateSubstructMatch(
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const ChemicalReaction &rxn, const ChemicalReaction &query_rxn);
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RDKIT_CHEMREACTIONS_EXPORT bool hasReactionSubstructMatch(
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const ChemicalReaction &rxn, const ChemicalReaction &query_rxn,
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bool includeAgents = false);
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RDKIT_CHEMREACTIONS_EXPORT bool hasReactionAtomMapping(
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const ChemicalReaction &rxn);
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RDKIT_CHEMREACTIONS_EXPORT bool isReactionTemplateMoleculeAgent(
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const ROMol &mol, double agentThreshold);
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RDKIT_CHEMREACTIONS_EXPORT void updateProductsStereochem(ChemicalReaction *rxn);
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RDKIT_CHEMREACTIONS_EXPORT void removeMappingNumbersFromReactions(
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const ChemicalReaction &rxn);
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} // namespace RDKit
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#endif
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