RDKit: PreprocessRxn.h Source File

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PreprocessRxn.h
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1 //
2 // Copyright (c) 2016, Novartis Institutes for BioMedical Research Inc.
3 // All rights reserved.
4 //
5 // Redistribution and use in source and binary forms, with or without
6 // modification, are permitted provided that the following conditions are
7 // met:
8 //
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10 // notice, this list of conditions and the following disclaimer.
11 // * Redistributions in binary form must reproduce the above
12 // copyright notice, this list of conditions and the following
13 // disclaimer in the documentation and/or other materials provided
14 // with the distribution.
15 // * Neither the name of Novartis Institutes for BioMedical Research Inc.
16 // nor the names of its contributors may be used to endorse or promote
17 // products derived from this software without specific prior written
18 // permission.
19 //
20 // THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
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31 //
32 #ifndef RDKIT_PREPROCESS_RXN_H
33 #define RDKIT_PREPROCESS_RXN_H
34
35 #include "Reaction.h"
36 #include <string>
37 #include <exception>
38
39 namespace RDKit {
40
41 bool preprocessReaction(ChemicalReaction &rxn,
42 const std::string &propName=common_properties::molFileValue);
43
44 bool preprocessReaction(ChemicalReaction &rxn,
45 unsigned int &numWarnings,
46 unsigned int &numErrors,
47 std::vector<
48 std::vector<std::pair<unsigned int,std::string> > >&reactantLabels,
49 const std::string &propName=common_properties::molFileValue);
50
51 bool preprocessReaction(ChemicalReaction &rxn,
52 const std::map<std::string, ROMOL_SPTR> &queries,
53 const std::string &propName=common_properties::molFileValue);
54
55 bool preprocessReaction(ChemicalReaction &rxn,
56 unsigned int &numWarnings,
57 unsigned int &numErrors,
58 std::vector<
59 std::vector<std::pair<unsigned int,std::string> > >&reactantLabels,
60 const std::map<std::string, ROMOL_SPTR> &queries,
61 const std::string &propName=common_properties::molFileValue);
62 }
63
64 #endif
RDKit
Std stuff.
Definition: Atom.h:29
Reaction.h
RDKit::common_properties::molFileValue
const std::string molFileValue
RDKit::preprocessReaction
bool preprocessReaction(ChemicalReaction &rxn, const std::string &propName=common_properties::molFileValue)