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 bonds)

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 29 of file FileWriters.h.

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

• FileWriters.h