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RDKit
Open-source cheminformatics and machine learning.
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#include <MolWriters.h>
Public Member Functions | |
PDBWriter (const std::string &fileName, unsigned int flavor=0) | |
PDBWriter (std::ostream *outStream, bool takeOwnership=false, unsigned int flavor=0) | |
~PDBWriter () override | |
void | write (const ROMol &mol, int confId=defaultConfId) override |
write a new molecule to the file More... | |
void | setProps (const STR_VECT &) override |
void | flush () override |
flush the ostream More... | |
void | close () override |
close our stream (the writer cannot be used again) More... | |
unsigned int | numMols () const override |
get the number of molecules written so far More... | |
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virtual | ~MolWriter () |
The PDBWriter is for writing molecules to Brookhaven Protein DataBank format files.
Definition at line 288 of file MolWriters.h.
RDKit::PDBWriter::PDBWriter | ( | const std::string & | fileName, |
unsigned int | flavor = 0 |
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RDKit::PDBWriter::PDBWriter | ( | std::ostream * | outStream, |
bool | takeOwnership = false , |
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unsigned int | flavor = 0 |
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override |
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inlineoverridevirtual |
close our stream (the writer cannot be used again)
Implements RDKit::MolWriter.
Definition at line 316 of file MolWriters.h.
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inlineoverridevirtual |
flush the ostream
Implements RDKit::MolWriter.
Definition at line 301 of file MolWriters.h.
References PRECONDITION.
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inlineoverridevirtual |
get the number of molecules written so far
Implements RDKit::MolWriter.
Definition at line 328 of file MolWriters.h.
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inlineoverridevirtual |
Implements RDKit::MolWriter.
Definition at line 298 of file MolWriters.h.
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overridevirtual |
write a new molecule to the file
Implements RDKit::MolWriter.