// // Copyright (C) 2010 Greg Landrum and Rational Discovery LLC // // @@ All Rights Reserved @@ // This file is part of the RDKit. // The contents are covered by the terms of the BSD license // which is included in the file license.txt, found at the root // of the RDKit source tree. // #ifndef _RD_FILEPARSERUTILS_H #define _RD_FILEPARSERUTILS_H #include #include #include #include #include #include namespace RDKit { class RWMol; class Conformer; namespace FileParserUtils { template T stripSpacesAndCast(const std::string &input, bool acceptSpaces = false) { std::string trimmed = boost::trim_copy(input); if (acceptSpaces && trimmed == "") { return 0; } else { return boost::lexical_cast(trimmed); } } int toInt(const std::string &input, bool acceptSpaces = false); double toDouble(const std::string &input, bool acceptSpaces = true); // reads a line from an MDL v3K CTAB std::string getV3000Line(std::istream *inStream, unsigned int &line); // nAtoms and nBonds are ignored on input, set on output bool ParseV3000CTAB(std::istream *inStream, unsigned int &line, RWMol *mol, Conformer *&conf, bool &chiralityPossible, unsigned int &nAtoms, unsigned int &nBonds, bool strictParsing = true, bool expectMEND = true); // nAtoms and nBonds are used bool ParseV2000CTAB(std::istream *inStream, unsigned int &line, RWMol *mol, Conformer *&conf, bool &chiralityPossible, unsigned int &nAtoms, unsigned int &nBonds, bool strictParsing = true); Atom *replaceAtomWithQueryAtom(RWMol *mol, Atom *atom); } } #endif