File: FileParserUtils.h

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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.
//
#include <RDGeneral/export.h>
#ifndef _RD_FILEPARSERUTILS_H
#define _RD_FILEPARSERUTILS_H

#include <string>
#include <iostream>
#include <RDGeneral/BoostStartInclude.h>
#include <boost/lexical_cast.hpp>
#include <boost/algorithm/string.hpp>
#include <RDGeneral/BoostEndInclude.h>

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);
  }
}
RDKIT_FILEPARSERS_EXPORT int toInt(const std::string &input, bool acceptSpaces = false);
RDKIT_FILEPARSERS_EXPORT double toDouble(const std::string &input, bool acceptSpaces = true);

// reads a line from an MDL v3K CTAB
RDKIT_FILEPARSERS_EXPORT std::string getV3000Line(std::istream *inStream, unsigned int &line);

// nAtoms and nBonds are ignored on input, set on output
RDKIT_FILEPARSERS_EXPORT 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
RDKIT_FILEPARSERS_EXPORT bool ParseV2000CTAB(std::istream *inStream, unsigned int &line, RWMol *mol,
                    Conformer *&conf, bool &chiralityPossible,
                    unsigned int &nAtoms, unsigned int &nBonds,
                    bool strictParsing = true);

RDKIT_FILEPARSERS_EXPORT Atom *replaceAtomWithQueryAtom(RWMol *mol, Atom *atom);
}
}

#endif