#include <MolSupplier.h>
Definition at line 159 of file MolSupplier.h.
◆ SDMolSupplier() [1/3]
RDKit::v2::FileParsers::SDMolSupplier::SDMolSupplier |
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◆ SDMolSupplier() [2/3]
- Parameters
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fileName | - the name of the SD file |
sanitize | - if true sanitize the molecule before returning it |
removeHs | - if true remove Hs from the molecule before returning it (triggers sanitization) |
strictParsing | - if set to false, the parser is more lax about correctness of the contents. |
◆ SDMolSupplier() [3/3]
◆ ~SDMolSupplier()
RDKit::v2::FileParsers::SDMolSupplier::~SDMolSupplier |
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inlineoverride |
◆ atEnd()
bool RDKit::v2::FileParsers::SDMolSupplier::atEnd |
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overridevirtual |
◆ getItemText()
std::string RDKit::v2::FileParsers::SDMolSupplier::getItemText |
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unsigned int | idx | ) |
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◆ init()
void RDKit::v2::FileParsers::SDMolSupplier::init |
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overridevirtual |
◆ length()
unsigned int RDKit::v2::FileParsers::SDMolSupplier::length |
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◆ moveTo()
void RDKit::v2::FileParsers::SDMolSupplier::moveTo |
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unsigned int | idx | ) |
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◆ next()
std::unique_ptr< RWMol > RDKit::v2::FileParsers::SDMolSupplier::next |
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overridevirtual |
◆ operator[]()
std::unique_ptr< RWMol > RDKit::v2::FileParsers::SDMolSupplier::operator[] |
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unsigned int | idx | ) |
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◆ reset()
void RDKit::v2::FileParsers::SDMolSupplier::reset |
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overridevirtual |
◆ setData() [1/2]
void RDKit::v2::FileParsers::SDMolSupplier::setData |
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const std::string & | text | ) |
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◆ setData() [2/2]
void RDKit::v2::FileParsers::SDMolSupplier::setData |
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const std::string & | text, |
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const MolFileParserParams & | params ) |
◆ setStreamIndices()
void RDKit::v2::FileParsers::SDMolSupplier::setStreamIndices |
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const std::vector< std::streampos > & | locs | ) |
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Resets our internal state and sets the indices of molecules in the stream. The client should be very careful about calling this method, as it's trivial to end up with a completely useless supplier.
- Parameters
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locs | - the vector of stream positions. |
Note that this can be used not only to make reading selected molecules from a large SD file much faster, but it can also allow subsetting an SD file or rearranging the order of the molecules.
Referenced by RDKit::v1::SDMolSupplier::setStreamIndices().
The documentation for this class was generated from the following file: