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RDKit
Open-source cheminformatics and machine learning.
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#include <MolWriters.h>
Public Member Functions | |
SDWriter (std::string fileName) | |
SDWriter (std::ostream *outStream, bool takeOwnership=false) | |
~SDWriter () | |
void | setProps (const STR_VECT &propNames) |
set a vector of property names that are need to be written out for each molecule More... | |
void | write (const ROMol &mol, int confId=defaultConfId) |
write a new molecule to the file More... | |
void | flush () |
flush the ostream More... | |
void | close () |
close our stream (the writer cannot be used again) More... | |
unsigned int | numMols () const |
get the number of molecules written so far More... | |
void | setForceV3000 (bool val) |
bool | getForceV3000 () const |
void | setKekulize (bool val) |
bool | getKekulize () const |
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virtual | ~MolWriter () |
The SDWriter is for writing molecules and properties to SD files
Definition at line 124 of file MolWriters.h.
RDKit::SDWriter::SDWriter | ( | std::string | fileName | ) |
fileName | : filename to write to ("-" to write to stdout) |
RDKit::SDWriter::SDWriter | ( | std::ostream * | outStream, |
bool | takeOwnership = false |
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RDKit::SDWriter::~SDWriter | ( | ) |
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inlinevirtual |
close our stream (the writer cannot be used again)
Implements RDKit::MolWriter.
Definition at line 154 of file MolWriters.h.
References PRECONDITION.
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inlinevirtual |
flush the ostream
Implements RDKit::MolWriter.
Definition at line 148 of file MolWriters.h.
References PRECONDITION.
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inline |
Definition at line 168 of file MolWriters.h.
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inline |
Definition at line 171 of file MolWriters.h.
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inlinevirtual |
get the number of molecules written so far
Implements RDKit::MolWriter.
Definition at line 165 of file MolWriters.h.
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inline |
Definition at line 167 of file MolWriters.h.
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inline |
Definition at line 170 of file MolWriters.h.
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virtual |
set a vector of property names that are need to be written out for each molecule
Implements RDKit::MolWriter.
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virtual |
write a new molecule to the file
Implements RDKit::MolWriter.