RDKit
Open-source cheminformatics and machine learning.
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#include <RDGeneral/export.h>
#include <RDGeneral/types.h>
#include <RDGeneral/BadFileException.h>
#include <GraphMol/RDKitBase.h>
#include <GraphMol/SmilesParse/SmilesParse.h>
#include <GraphMol/SmilesParse/SmilesWrite.h>
#include <boost/format.hpp>
#include <string>
#include <fstream>
#include <sstream>
Go to the source code of this file.
Namespaces | |
namespace | RDKit |
Std stuff. | |
namespace | RDKit::PNGData |
Tags used for PNG metadata. | |
Functions | |
metadata to/from PNG | |
RDKIT_FILEPARSERS_EXPORT std::vector< std::pair< std::string, std::string > > | RDKit::PNGStreamToMetadata (std::istream &inStream) |
returns the metadata (tEXt and zTXt chunks) from PNG data | |
std::vector< std::pair< std::string, std::string > > | RDKit::PNGFileToMetadata (const std::string &fname) |
returns the metadata (tEXt and zTXt chunks) from PNG data | |
std::vector< std::pair< std::string, std::string > > | RDKit::PNGStringToMetadata (const std::string &data) |
returns the metadata (tEXt and zTXt chunks) from PNG data | |
RDKIT_FILEPARSERS_EXPORT std::string | RDKit::addMetadataToPNGStream (std::istream &iStream, const std::vector< std::pair< std::string, std::string > > &metadata, bool compressed=true) |
adds metadata to a PNG stream. The modified PNG data is returned. | |
std::string | RDKit::addMetadataToPNGString (const std::string &pngString, const std::vector< std::pair< std::string, std::string > > &metadata, bool compressed=true) |
adds metadata to a PNG string. The modified PNG data is returned. | |
std::string | RDKit::addMetadataToPNGFile (const std::string &fname, const std::vector< std::pair< std::string, std::string > > &metadata, bool compressed=true) |
adds metadata to a PNG file. The modified PNG data is returned. | |
molecules to/from PNG | |
RDKIT_FILEPARSERS_EXPORT ROMol * | RDKit::PNGStreamToMol (std::istream &inStream, const SmilesParserParams ¶ms=SmilesParserParams()) |
constructs an ROMol from the metadata in a PNG stream | |
ROMol * | RDKit::PNGFileToMol (const std::string &fname, const SmilesParserParams ¶ms=SmilesParserParams()) |
constructs an ROMol from the metadata in a PNG file. See PNGStreamToMol() for more details. | |
ROMol * | RDKit::PNGStringToMol (const std::string &data, const SmilesParserParams ¶ms=SmilesParserParams()) |
constructs an ROMol from the metadata in a PNG string. See PNGStreamToMol() for more details. | |
RDKIT_FILEPARSERS_EXPORT std::vector< std::unique_ptr< ROMol > > | RDKit::PNGStreamToMols (std::istream &inStream, const std::string &tagToUse=PNGData::pklTag, const SmilesParserParams ¶ms=SmilesParserParams()) |
constructs a vector of ROMol from the metadata in a PNG stream | |
std::vector< std::unique_ptr< ROMol > > | RDKit::PNGFileToMols (const std::string &fname, const std::string &tagToUse=PNGData::pklTag, const SmilesParserParams ¶ms=SmilesParserParams()) |
constructs a vector of ROMol from the metadata in a PNG file. See PNGStreamToMols() for more details. | |
std::vector< std::unique_ptr< ROMol > > | RDKit::PNGStringToMols (const std::string &data, const std::string &tagToUse=PNGData::pklTag, const SmilesParserParams ¶ms=SmilesParserParams()) |
constructs a vector of ROMol from the metadata in a PNG string. See PNGStreamToMols() for more details. | |
RDKIT_FILEPARSERS_EXPORT std::string | RDKit::addMolToPNGStream (const ROMol &mol, std::istream &iStream, bool includePkl=true, bool includeSmiles=true, bool includeMol=false) |
adds metadata for an ROMol to the data from a PNG stream. The modified PNG data is returned. | |
std::string | RDKit::addMolToPNGString (const ROMol &mol, const std::string &pngString, bool includePkl=true, bool includeSmiles=true, bool includeMol=false) |
adds metadata for an ROMol to a PNG string. The modified PNG data is returned. See addMolToPNGStream() for more details. | |
std::string | RDKit::addMolToPNGFile (const ROMol &mol, const std::string &fname, bool includePkl=true, bool includeSmiles=true, bool includeMol=false) |
adds metadata for an ROMol to the data from a PNG file. The modified PNG data is returned. See addMolToPNGStream() for more details. | |
Variables | |
RDKIT_FILEPARSERS_EXPORT const std::string | RDKit::PNGData::smilesTag |
RDKIT_FILEPARSERS_EXPORT const std::string | RDKit::PNGData::molTag |
RDKIT_FILEPARSERS_EXPORT const std::string | RDKit::PNGData::pklTag |