#include <MolSupplier.h>
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| SDMolSupplier () |
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| SDMolSupplier (const std::string &fileName, bool sanitize=true, bool removeHs=true, bool strictParsing=true) |
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| SDMolSupplier (std::istream *inStream, bool takeOwnership=true, bool sanitize=true, bool removeHs=true, bool strictParsing=true) |
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| ~SDMolSupplier () override |
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void | init () override |
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void | reset () override |
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ROMol * | next () override |
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bool | atEnd () override |
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void | moveTo (unsigned int idx) |
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ROMol * | operator[] (unsigned int idx) |
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std::string | getItemText (unsigned int idx) |
| returns the text block for a particular item More...
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unsigned int | length () |
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void | setData (const std::string &text, bool sanitize=true, bool removeHs=true) |
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void | setData (const std::string &text, bool sanitize, bool removeHs, bool strictParsing) |
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void | setStreamIndices (const std::vector< std::streampos > &locs) |
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| ForwardSDMolSupplier () |
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| ForwardSDMolSupplier (std::istream *inStream, bool takeOwnership=true, bool sanitize=true, bool removeHs=true, bool strictParsing=false) |
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| ~ForwardSDMolSupplier () override |
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void | init () override |
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void | reset () override |
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ROMol * | next () override |
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bool | atEnd () override |
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void | setProcessPropertyLists (bool val) |
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bool | getProcessPropertyLists () const |
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bool | getEOFHitOnRead () const |
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| MolSupplier () |
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virtual | ~MolSupplier () |
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virtual void | init ()=0 |
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virtual void | reset ()=0 |
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virtual bool | atEnd ()=0 |
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virtual ROMol * | next ()=0 |
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virtual void | close () |
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Definition at line 158 of file MolSupplier.h.
◆ SDMolSupplier() [1/3]
RDKit::SDMolSupplier::SDMolSupplier |
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inline |
◆ SDMolSupplier() [2/3]
RDKit::SDMolSupplier::SDMolSupplier |
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const std::string & |
fileName, |
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bool |
sanitize = true , |
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bool |
removeHs = true , |
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bool |
strictParsing = true |
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explicit |
- 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]
RDKit::SDMolSupplier::SDMolSupplier |
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std::istream * |
inStream, |
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bool |
takeOwnership = true , |
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bool |
sanitize = true , |
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bool |
removeHs = true , |
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bool |
strictParsing = true |
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) |
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explicit |
◆ ~SDMolSupplier()
RDKit::SDMolSupplier::~SDMolSupplier |
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inlineoverride |
◆ atEnd()
bool RDKit::SDMolSupplier::atEnd |
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overridevirtual |
◆ getItemText()
std::string RDKit::SDMolSupplier::getItemText |
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unsigned int |
idx | ) |
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returns the text block for a particular item
- Parameters
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idx | - which item to return |
◆ init()
void RDKit::SDMolSupplier::init |
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overridevirtual |
◆ length()
unsigned int RDKit::SDMolSupplier::length |
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◆ moveTo()
void RDKit::SDMolSupplier::moveTo |
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unsigned int |
idx | ) |
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◆ next()
ROMol * RDKit::SDMolSupplier::next |
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overridevirtual |
◆ operator[]()
ROMol * RDKit::SDMolSupplier::operator[] |
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unsigned int |
idx | ) |
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◆ reset()
void RDKit::SDMolSupplier::reset |
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overridevirtual |
◆ setData() [1/2]
void RDKit::SDMolSupplier::setData |
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const std::string & |
text, |
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bool |
sanitize, |
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bool |
removeHs, |
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bool |
strictParsing |
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) |
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◆ setData() [2/2]
void RDKit::SDMolSupplier::setData |
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const std::string & |
text, |
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bool |
sanitize = true , |
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bool |
removeHs = true |
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) |
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◆ setStreamIndices()
void RDKit::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.
The documentation for this class was generated from the following file: