RDKit
Open-source cheminformatics and machine learning.
Loading...
Searching...
No Matches
RDKit::v2::ReactionParser Namespace Reference

Functions

RDKIT_CHEMREACTIONS_EXPORT std::unique_ptr< ChemicalReactionReactionFromRxnBlock (const std::string &rxnBlock, const FileParsers::MolFileParserParams &params=FileParsers::MolFileParserParams())
 
RDKIT_CHEMREACTIONS_EXPORT std::unique_ptr< ChemicalReactionReactionFromRxnFile (const std::string &fileName, const FileParsers::MolFileParserParams &params=FileParsers::MolFileParserParams())
 
RDKIT_CHEMREACTIONS_EXPORT std::unique_ptr< ChemicalReactionReactionFromRxnDataStream (std::istream &rxnStream, unsigned int &line, const FileParsers::MolFileParserParams &params=FileParsers::MolFileParserParams())
 
RDKIT_CHEMREACTIONS_EXPORT std::unique_ptr< ChemicalReactionReactionFromPNGStream (std::istream &pngStream)
 constructs a ChemicalReaction from the metadata in a PNG stream
 
std::unique_ptr< ChemicalReactionReactionFromPNGString (const std::string &data)
 constructs a ChemicalReaction from the metadata in a PNG string See PNGStreamToChemicalReaction() for more details
 
std::unique_ptr< ChemicalReactionReactionFromPNGFile (const std::string &fname)
 constructs a ChemicalReaction from the metadata in a PNG file See PNGStreamToChemicalReaction() for more details
 

Function Documentation

◆ ReactionFromPNGFile()

std::unique_ptr< ChemicalReaction > RDKit::v2::ReactionParser::ReactionFromPNGFile ( const std::string &  fname)
inline

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().

◆ ReactionFromPNGStream()

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().

◆ ReactionFromPNGString()

std::unique_ptr< ChemicalReaction > RDKit::v2::ReactionParser::ReactionFromPNGString ( const std::string &  data)
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().

◆ ReactionFromRxnBlock()

RDKIT_CHEMREACTIONS_EXPORT std::unique_ptr< ChemicalReaction > RDKit::v2::ReactionParser::ReactionFromRxnBlock ( const std::string &  rxnBlock,
const FileParsers::MolFileParserParams params = FileParsers::MolFileParserParams() 
)

References ReactionFromRxnBlock().

Referenced by ReactionFromRxnBlock().

◆ ReactionFromRxnDataStream()

RDKIT_CHEMREACTIONS_EXPORT std::unique_ptr< ChemicalReaction > RDKit::v2::ReactionParser::ReactionFromRxnDataStream ( std::istream &  rxnStream,
unsigned int line,
const FileParsers::MolFileParserParams params = FileParsers::MolFileParserParams() 
)

◆ ReactionFromRxnFile()

RDKIT_CHEMREACTIONS_EXPORT std::unique_ptr< ChemicalReaction > RDKit::v2::ReactionParser::ReactionFromRxnFile ( const std::string &  fileName,
const FileParsers::MolFileParserParams params = FileParsers::MolFileParserParams() 
)

References ReactionFromRxnFile().

Referenced by ReactionFromRxnFile().