RDKit
Open-source cheminformatics and machine learning.
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constructs a ChemicalReaction from the metadata in a PNG file See PNGStreamToChemicalReaction()
for more details
Definition at line 291 of file ReactionParser.h.
References ReactionFromPNGFile(), and ReactionFromPNGStream().
Referenced by ReactionFromPNGFile().
RDKIT_CHEMREACTIONS_EXPORT std::unique_ptr< ChemicalReaction > RDKit::v2::ReactionParser::ReactionFromPNGStream | ( | std::istream & | pngStream | ) |
constructs a ChemicalReaction from the metadata in a PNG stream
Looks through the metadata in the PNG to find the first tag that matches one of the tags in RDKit::PNGData
. A reaction is constructed from this chunk.
Throws a FileParseException
if no suitable tag is found.
References ReactionFromPNGStream().
Referenced by ReactionFromPNGFile(), ReactionFromPNGStream(), and ReactionFromPNGString().
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inline |
constructs a ChemicalReaction from the metadata in a PNG string See PNGStreamToChemicalReaction()
for more details
Definition at line 284 of file ReactionParser.h.
References ReactionFromPNGStream(), and ReactionFromPNGString().
Referenced by ReactionFromPNGString().
RDKIT_CHEMREACTIONS_EXPORT std::unique_ptr< ChemicalReaction > RDKit::v2::ReactionParser::ReactionFromRxnBlock | ( | const std::string & | rxnBlock, |
const FileParsers::MolFileParserParams & | params = FileParsers::MolFileParserParams() |
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References ReactionFromRxnBlock().
Referenced by ReactionFromRxnBlock().
RDKIT_CHEMREACTIONS_EXPORT std::unique_ptr< ChemicalReaction > RDKit::v2::ReactionParser::ReactionFromRxnDataStream | ( | std::istream & | rxnStream, |
unsigned int & | line, | ||
const FileParsers::MolFileParserParams & | params = FileParsers::MolFileParserParams() |
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References ReactionFromRxnDataStream().
Referenced by ReactionFromRxnDataStream().
RDKIT_CHEMREACTIONS_EXPORT std::unique_ptr< ChemicalReaction > RDKit::v2::ReactionParser::ReactionFromRxnFile | ( | const std::string & | fileName, |
const FileParsers::MolFileParserParams & | params = FileParsers::MolFileParserParams() |
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References ReactionFromRxnFile().
Referenced by ReactionFromRxnFile().