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RDKit
Open-source cheminformatics and machine learning.
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#include <MolWriters.h>
Public Member Functions | |
TDTWriter (std::string fileName) | |
TDTWriter (std::ostream *outStream, bool takeOwnership=false) | |
~TDTWriter () | |
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 | setWrite2D (bool state=true) |
bool | getWrite2D () const |
void | setWriteNames (bool state=true) |
bool | getWriteNames () const |
void | setNumDigits (unsigned int numDigits) |
unsigned int | getNumDigits () const |
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virtual | ~MolWriter () |
The TDTWriter is for writing molecules and properties to TDT files
Definition at line 186 of file MolWriters.h.
RDKit::TDTWriter::TDTWriter | ( | std::string | fileName | ) |
fileName | : filename to write to ("-" to write to stdout) |
RDKit::TDTWriter::TDTWriter | ( | std::ostream * | outStream, |
bool | takeOwnership = false |
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RDKit::TDTWriter::~TDTWriter | ( | ) |
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inlinevirtual |
close our stream (the writer cannot be used again)
Implements RDKit::MolWriter.
Definition at line 216 of file MolWriters.h.
References PRECONDITION.
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inlinevirtual |
flush the ostream
Implements RDKit::MolWriter.
Definition at line 210 of file MolWriters.h.
References PRECONDITION.
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inline |
Definition at line 236 of file MolWriters.h.
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inline |
Definition at line 230 of file MolWriters.h.
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inline |
Definition at line 233 of file MolWriters.h.
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inlinevirtual |
get the number of molecules written so far
Implements RDKit::MolWriter.
Definition at line 227 of file MolWriters.h.
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inline |
Definition at line 235 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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inline |
Definition at line 229 of file MolWriters.h.
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inline |
Definition at line 232 of file MolWriters.h.
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virtual |
write a new molecule to the file
Implements RDKit::MolWriter.