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41 lines
1.4 KiB
C++
41 lines
1.4 KiB
C++
//
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// Copyright (C) 2008 Greg Landrum
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// All Rights Reserved
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//
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#include <GraphMol/RDKitBase.h>
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#include <GraphMol/SmilesParse/SmilesParse.h>
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#include <GraphMol/SmilesParse/SmilesWrite.h>
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#include <GraphMol/ChemReactions/ReactionParser.h>
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#include <GraphMol/FileParsers/FileParsers.h>
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#include <GraphMol/FileParsers/MolWriters.h>
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RDKit::ROMOL_SPTR MolFromSmiles(std::string smi){
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return RDKit::ROMOL_SPTR(RDKit::SmilesToMol(smi));
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};
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RDKit::ROMOL_SPTR MolFromSmarts(std::string sma){
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return RDKit::ROMOL_SPTR(RDKit::SmartsToMol(sma));
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};
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RDKit::ROMOL_SPTR MolFromMolBlock(std::string molB,
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bool sanitize=true,bool removeHs=true){
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return RDKit::ROMOL_SPTR(RDKit::MolBlockToMol(molB,sanitize,removeHs));
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};
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RDKit::ROMOL_SPTR MolFromMolFile(std::string fileName,
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bool sanitize=true,bool removeHs=true){
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return RDKit::ROMOL_SPTR(RDKit::MolFileToMol(fileName,sanitize,removeHs));
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};
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RDKit::ChemicalReaction *ReactionFromSmarts(std::string sma){
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return RDKit::RxnSmartsToChemicalReaction(sma);
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};
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std::string MolToSmiles(RDKit::ROMOL_SPTR mol,bool doIsomericSmiles=false,
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bool doKekule=false, int rootedAtAtom=-1){
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return RDKit::MolToSmiles(*mol,doIsomericSmiles,doKekule,rootedAtAtom);
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};
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std::string MolToMolBlock(RDKit::ROMOL_SPTR mol, bool includeStereo=true,
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int confId=-1) {
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return RDKit::MolToMolBlock(*mol,includeStereo,confId);
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}
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