RDKit::MolWriterParams Struct Reference

#include <FileWriters.h>

Public Attributes
bool	includeStereo = true
bool	kekulize = true
bool	forceV3000 = false
unsigned int	precision = 6

Detailed Description

Definition at line 21 of file FileWriters.h.

Member Data Documentation

forceV3000

bool RDKit::MolWriterParams::forceV3000 = false

force generation a V3000 mol block (happens automatically with more than 999 atoms or bond or if the magnitude of the coordinates are too large)

Definition at line 26 of file FileWriters.h.

Referenced by RDKit::MolToV3KMolBlock(), and RDKit::MolToV3KMolFile().

includeStereo

bool RDKit::MolWriterParams::includeStereo = true

toggles inclusion of stereochemistry information

Definition at line 22 of file FileWriters.h.

kekulize

bool RDKit::MolWriterParams::kekulize = true

triggers kekulization of the molecule before it is written

Definition at line 24 of file FileWriters.h.

precision

unsigned int RDKit::MolWriterParams::precision = 6

precision of coordinates (only available in V3000)

Definition at line 30 of file FileWriters.h.

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The documentation for this struct was generated from the following file:

• FileWriters.h