RDKit
Open-source cheminformatics and machine learning.
FeatureParser.h
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1 //
2 // Copyright (C) 2004-2006 Rational Discovery LLC
3 //
4 // @@ All Rights Reserved @@
5 // This file is part of the RDKit.
6 // The contents are covered by the terms of the BSD license
7 // which is included in the file license.txt, found at the root
8 // of the RDKit source tree.
9 //
10 #ifndef __FEATUREPARSER_H_02122004_1810__
11 #define __FEATUREPARSER_H_02122004_1810__
12 
13 #include <iostream>
14 #include <string>
15 #include <map>
16 #include "MolChemicalFeatureDef.h"
17 
18 namespace RDKit {
19 //! \brief class used to indicate errors in parsing feature definition
20 //! files.
21 class FeatureFileParseException : public std::exception {
22  public:
23  FeatureFileParseException(unsigned int lineNo, std::string line,
24  std::string msg)
25  : d_lineNo(lineNo), d_line(line), d_msg(msg){};
26  unsigned int lineNo() const { return d_lineNo; };
27  std::string line() const { return d_line; };
28  std::string message() const { return d_msg; };
30 
31  private:
32  unsigned int d_lineNo;
33  std::string d_line, d_msg;
34 };
35 
36 int parseFeatureData(const std::string &defnText,
38 int parseFeatureData(std::istream &istream,
40 int parseFeatureFile(const std::string &fileName,
42 
43 namespace Local {
44 // these functions are exposed only so they can be tested
45 void parseAtomType(const std::string &inLine,
46  std::map<std::string, std::string> &atomTypeDefs,
47  const unsigned int &lineNo);
49  std::istream &inStream, const std::string &inLine, unsigned int &lineNo,
50  const std::map<std::string, std::string> &atomTypeDefs);
51 }
52 } // end of namespace RDKit
53 #endif
int parseFeatureData(const std::string &defnText, MolChemicalFeatureDef::CollectionType &featDefs)
void parseAtomType(const std::string &inLine, std::map< std::string, std::string > &atomTypeDefs, const unsigned int &lineNo)
class used to indicate errors in parsing feature definition files.
Definition: FeatureParser.h:21
int parseFeatureFile(const std::string &fileName, MolChemicalFeatureDef::CollectionType &featDefs)
std::list< boost::shared_ptr< MolChemicalFeatureDef > > CollectionType
Includes a bunch of functionality for handling Atom and Bond queries.
Definition: Atom.h:29
std::string message() const
Definition: FeatureParser.h:28
unsigned int lineNo() const
Definition: FeatureParser.h:26
MolChemicalFeatureDef * parseFeatureDef(std::istream &inStream, const std::string &inLine, unsigned int &lineNo, const std::map< std::string, std::string > &atomTypeDefs)
FeatureFileParseException(unsigned int lineNo, std::string line, std::string msg)
Definition: FeatureParser.h:23