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https://github.com/rdkit/rdkit.git
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108d84ab1e
* boost::thread mostly gone... still need to get rid of once everything compiles * replace boost::call_once * remove link-time dependency on boost::thread * first pass at using async * switch to using async everywhere
87 lines
3.5 KiB
C++
87 lines
3.5 KiB
C++
//
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// Copyright (c) 2016, 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 "PreprocessRxn.h"
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#include "ReactionParser.h"
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#include <GraphMol/SmilesParse/SmilesParse.h>
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#include <RDGeneral/BoostStartInclude.h>
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#include <boost/shared_ptr.hpp>
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#include <RDGeneral/BoostEndInclude.h>
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#include <GraphMol/FilterCatalog/FunctionalGroupHierarchy.h>
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namespace RDKit {
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bool preprocessReaction(ChemicalReaction &rxn, const std::string &propName) {
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const bool normalized = true;
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return preprocessReaction(
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rxn, GetFlattenedFunctionalGroupHierarchy(normalized), propName);
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}
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bool preprocessReaction(
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ChemicalReaction &rxn, unsigned int &numWarnings, unsigned int &numErrors,
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std::vector<std::vector<std::pair<unsigned int, std::string>>>
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&reactantLabels,
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const std::string &propName) {
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const bool normalized = true;
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return preprocessReaction(rxn, numWarnings, numErrors, reactantLabels,
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GetFlattenedFunctionalGroupHierarchy(normalized),
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propName);
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}
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bool preprocessReaction(ChemicalReaction &rxn,
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const std::map<std::string, ROMOL_SPTR> &queries,
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const std::string &propName) {
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unsigned int numWarnings, numErrors;
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std::vector<std::vector<std::pair<unsigned int, std::string>>> reactantLabels;
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return preprocessReaction(rxn, numWarnings, numErrors, reactantLabels,
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queries, propName);
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}
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bool preprocessReaction(
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ChemicalReaction &rxn, unsigned int &numWarnings, unsigned int &numErrors,
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std::vector<std::vector<std::pair<unsigned int, std::string>>>
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&reactantLabels,
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const std::map<std::string, ROMOL_SPTR> &queries,
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const std::string &propName) {
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rxn.setImplicitPropertiesFlag(true);
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rxn.initReactantMatchers();
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if (rxn.validate(numWarnings, numErrors)) {
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addRecursiveQueriesToReaction(rxn, queries, propName, &reactantLabels);
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return true;
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}
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return false;
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}
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}
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