/usr/include/rdkit/GraphMol/FileParsers/FileParserUtils.h is in librdkit-dev 201503-3.
This file is owned by root:root, with mode 0o644.
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// 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 <string>
#include <iostream>
#include <boost/lexical_cast.hpp>
#include <boost/algorithm/string.hpp>
namespace RDKit{
class RWMol;
class Conformer;
namespace FileParserUtils {
template <typename T>
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<T>(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
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