mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-04 21:54:27 +08:00
77 lines
1.7 KiB
C++
77 lines
1.7 KiB
C++
//
|
|
// 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
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|