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RDKit
Open-source cheminformatics and machine learning.
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Classes | |
struct | SupplierOptions |
Functions | |
void | determineFormat (const std::string path, std::string &fileFormat, std::string &compressionFormat) |
std::unique_ptr< MolSupplier > | getSupplier (const std::string &path, const struct SupplierOptions &opt) |
Variables | |
const std::vector< std::string > | supportedFileFormats |
current supported file formats More... | |
const std::vector< std::string > | supportedCompressionFormats {"gz"} |
current supported compression formats More... | |
void RDKit::GeneralMolSupplier::determineFormat | ( | const std::string | path, |
std::string & | fileFormat, | ||
std::string & | compressionFormat | ||
) |
given file path determines the file and compression format returns true on success, otherwise false Note: Error handeling is done in the getSupplier method
filename without compression format
Special case maegz. NOTE: also supporting case-insensitive filesystems
Definition at line 54 of file GeneralFileReader.h.
References supportedFileFormats.
Referenced by getSupplier().
std::unique_ptr<MolSupplier> RDKit::GeneralMolSupplier::getSupplier | ( | const std::string & | path, |
const struct SupplierOptions & | opt | ||
) |
returns a new MolSupplier object based on the file name instantiated with the relevant options provided in the SupplierOptions struct
Note:
get the file and compression format form the path
Dispatch to the appropriate supplier
Definition at line 98 of file GeneralFileReader.h.
References RDKit::GeneralMolSupplier::SupplierOptions::confId2D, RDKit::GeneralMolSupplier::SupplierOptions::confId3D, RDKit::GeneralMolSupplier::SupplierOptions::delimiter, determineFormat(), RDKit::GeneralMolSupplier::SupplierOptions::nameColumn, RDKit::GeneralMolSupplier::SupplierOptions::nameRecord, RDKit::GeneralMolSupplier::SupplierOptions::numWriterThreads, RDKit::GeneralMolSupplier::SupplierOptions::removeHs, RDKit::GeneralMolSupplier::SupplierOptions::sanitize, RDKit::GeneralMolSupplier::SupplierOptions::smilesColumn, RDKit::GeneralMolSupplier::SupplierOptions::strictParsing, and RDKit::GeneralMolSupplier::SupplierOptions::titleLine.
const std::vector<std::string> RDKit::GeneralMolSupplier::supportedCompressionFormats {"gz"} |
current supported compression formats
Definition at line 48 of file GeneralFileReader.h.
const std::vector<std::string> RDKit::GeneralMolSupplier::supportedFileFormats |
current supported file formats
Definition at line 45 of file GeneralFileReader.h.
Referenced by determineFormat().