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RDKit
Open-source cheminformatics and machine learning.
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#include <MolWriters.h>
Public Member Functions | |
PDBWriter (std::string fileName, unsigned int flavor=0) | |
PDBWriter (std::ostream *outStream, bool takeOwnership=false, unsigned int flavor=0) | |
~PDBWriter () | |
void | write (const ROMol &mol, int confId=defaultConfId) |
write a new molecule to the file More... | |
void | setProps (const STR_VECT &) |
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... | |
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virtual | ~MolWriter () |
The PDBWriter is for writing molecules to Brookhaven Protein DataBank format files.
Definition at line 252 of file MolWriters.h.
RDKit::PDBWriter::PDBWriter | ( | 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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RDKit::PDBWriter::~PDBWriter | ( | ) |
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inlinevirtual |
close our stream (the writer cannot be used again)
Implements RDKit::MolWriter.
Definition at line 271 of file MolWriters.h.
References PRECONDITION.
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inlinevirtual |
flush the ostream
Implements RDKit::MolWriter.
Definition at line 265 of file MolWriters.h.
References PRECONDITION.
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inlinevirtual |
get the number of molecules written so far
Implements RDKit::MolWriter.
Definition at line 282 of file MolWriters.h.
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inlinevirtual |
Implements RDKit::MolWriter.
Definition at line 262 of file MolWriters.h.
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virtual |
write a new molecule to the file
Implements RDKit::MolWriter.