#include <MolWriters.h>
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static std::string | getText (const ROMol &mol, int confId=defaultConfId, bool kekulize=true, bool force_V3000=false, int molid=-1, STR_VECT *propNames=NULL) |
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The SDWriter is for writing molecules and properties to SD files
Definition at line 124 of file MolWriters.h.
◆ SDWriter() [1/2]
RDKit::SDWriter::SDWriter |
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const std::string & |
fileName | ) |
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- Parameters
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fileName | : filename to write to ("-" to write to stdout) |
◆ SDWriter() [2/2]
RDKit::SDWriter::SDWriter |
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std::ostream * |
outStream, |
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bool |
takeOwnership = false |
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) |
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◆ ~SDWriter()
RDKit::SDWriter::~SDWriter |
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◆ close()
void RDKit::SDWriter::close |
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inlinevirtual |
◆ flush()
void RDKit::SDWriter::flush |
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inlinevirtual |
◆ getForceV3000()
bool RDKit::SDWriter::getForceV3000 |
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const |
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inline |
◆ getKekulize()
bool RDKit::SDWriter::getKekulize |
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const |
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inline |
◆ getText()
static std::string RDKit::SDWriter::getText |
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const ROMol & |
mol, |
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int |
confId = defaultConfId , |
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bool |
kekulize = true , |
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bool |
force_V3000 = false , |
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int |
molid = -1 , |
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STR_VECT * |
propNames = NULL |
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) |
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static |
return the text that would be written to the file
◆ numMols()
unsigned int RDKit::SDWriter::numMols |
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const |
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inlinevirtual |
◆ setForceV3000()
void RDKit::SDWriter::setForceV3000 |
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bool |
val | ) |
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inline |
◆ setKekulize()
void RDKit::SDWriter::setKekulize |
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bool |
val | ) |
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inline |
◆ setProps()
void RDKit::SDWriter::setProps |
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const STR_VECT & |
propNames | ) |
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virtual |
set a vector of property names that are need to be written out for each molecule
Implements RDKit::MolWriter.
◆ write()
The documentation for this class was generated from the following file: