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b46fc6e28b
* Support tautomer queries in RGD * Continuing RGD and tautomer development * Python and C# tests * Python and C# tests * C# test * Typo fix * For cire tautomer query update properties instead of full sanitization * Added query comment * Code review change * Support Enumeration of input cores * Mol enumeration test * Remove useNormalMatch from RGroupDecomp * Added comments for handling tautomeric core * Added comments for handling tautomeric core
53 lines
1.4 KiB
OpenEdge ABL
53 lines
1.4 KiB
OpenEdge ABL
/*
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*
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* Copyright (c) 2019, Greg Landrum
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* All rights reserved.
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*
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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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*/
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%{
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#include <GraphMol/RGroupDecomposition/RGroupDecompParams.h>
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#include <GraphMol/RGroupDecomposition/RGroupDecomp.h>
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typedef std::vector<std::string> STR_VECT;
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%}
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%include "enums.swg"
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%include "std_string.i"
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%template(SparseIntVect64) RDKit::SparseIntVect<boost::int64_t>;
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%template(ROMol_Vect) std::vector<boost::shared_ptr<RDKit::ROMol>>;
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%template(StringMolMap_Vect) std::vector<std::map<std::string, boost::shared_ptr<RDKit::ROMol>>>;
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%template(StringROMol_VectMap) std::map<std::string,std::vector<boost::shared_ptr<RDKit::ROMol>>>;
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%extend std::map<std::string, boost::shared_ptr<RDKit::ROMol>> {
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std::vector<std::string> keys() {
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std::vector<std::string> _keys;
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for(auto it : *self) {
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std::cerr << "* '" << it.first << "'" << std::endl;
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_keys.push_back(it.first);
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}
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return _keys;
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}
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}
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%extend std::map<std::string,std::vector<boost::shared_ptr<RDKit::ROMol>>> {
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std::vector<std::string> keys() {
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std::vector<std::string> _keys;
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for(auto it : *self) {
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_keys.push_back(it.first);
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}
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return _keys;
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}
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}
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%include <GraphMol/RGroupDecomposition/RGroupDecompParams.h>
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%include <GraphMol/RGroupDecomposition/RGroupDecomp.h>
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