/usr/include/rdkit/GraphMol/MolChemicalFeatures/FeatureParser.h is in librdkit-dev 201603.5-2.
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// Copyright (C) 2004-2006 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 __FEATUREPARSER_H_02122004_1810__
#define __FEATUREPARSER_H_02122004_1810__
#include <iostream>
#include <string>
#include <map>
#include "MolChemicalFeatureDef.h"
namespace RDKit {
//! \brief class used to indicate errors in parsing feature definition
//! files.
class FeatureFileParseException : public std::exception {
public:
FeatureFileParseException(unsigned int lineNo, std::string line,
std::string msg)
: d_lineNo(lineNo), d_line(line), d_msg(msg){};
unsigned int lineNo() const { return d_lineNo; };
std::string line() const { return d_line; };
std::string message() const { return d_msg; };
~FeatureFileParseException() throw(){};
private:
unsigned int d_lineNo;
std::string d_line, d_msg;
};
int parseFeatureData(const std::string &defnText,
MolChemicalFeatureDef::CollectionType &featDefs);
int parseFeatureData(std::istream &istream,
MolChemicalFeatureDef::CollectionType &featDefs);
int parseFeatureFile(const std::string &fileName,
MolChemicalFeatureDef::CollectionType &featDefs);
namespace Local {
// these functions are exposed only so they can be tested
void parseAtomType(const std::string &inLine,
std::map<std::string, std::string> &atomTypeDefs,
const unsigned int &lineNo);
MolChemicalFeatureDef *parseFeatureDef(
std::istream &inStream, const std::string &inLine, unsigned int &lineNo,
const std::map<std::string, std::string> &atomTypeDefs);
}
} // end of namespace RDKit
#endif
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