#include <SmilesWrite.h>

Public Attributes
bool	doIsomericSmiles

bool	doKekule = false

bool	canonical = true

bool	cleanStereo = true

bool	allBondsExplicit = false

bool	allHsExplicit = false

bool	doRandom = false

int	rootedAtAtom = -1

bool	includeDativeBonds

bool	ignoreAtomMapNumbers = false

Detailed Description

Definition at line 29 of file SmilesWrite.h.

Member Data Documentation

◆ allBondsExplicit

bool RDKit::SmilesWriteParams::allBondsExplicit = false

include symbols for all bonds

Definition at line 38 of file SmilesWrite.h.

◆ allHsExplicit

bool RDKit::SmilesWriteParams::allHsExplicit = false

provide hydrogen counts for every atom

Definition at line 39 of file SmilesWrite.h.

◆ canonical

bool RDKit::SmilesWriteParams::canonical = true

generate canonical SMILES

Definition at line 36 of file SmilesWrite.h.

Referenced by RDKit::ChemicalReactionToCXRxnSmarts(), RDKit::ChemicalReactionToCXRxnSmiles(), RDKit::ChemicalReactionToRxnSmarts(), and RDKit::ChemicalReactionToRxnSmiles().

◆ cleanStereo

bool RDKit::SmilesWriteParams::cleanStereo = true

clean up stereo

Definition at line 37 of file SmilesWrite.h.

◆ doIsomericSmiles

bool RDKit::SmilesWriteParams::doIsomericSmiles

Initial value:

=

true

include stereochemistry and isotope information

Definition at line 30 of file SmilesWrite.h.

Referenced by RDKit::SmilesWrite::GetAtomSmiles(), RDKit::SmartsWrite::GetBondSmarts(), RDKit::MolFragmentToCXSmarts(), RDKit::MolFragmentToCXSmiles(), RDKit::MolFragmentToSmarts(), RDKit::MolFragmentToSmiles(), RDKit::MolToCXSmarts(), RDKit::MolToCXSmiles(), RDKit::MolToSmarts(), and RDKit::MolToSmiles().

◆ doKekule

bool RDKit::SmilesWriteParams::doKekule = false

kekulize the molecule before generating the SMILES and output single/double bonds. NOTE that the output is not canonical and that this will thrown an exception if the molecule cannot be kekulized.

Definition at line 32 of file SmilesWrite.h.

Referenced by RDKit::SmilesWrite::GetBondSmiles().

◆ doRandom

bool RDKit::SmilesWriteParams::doRandom = false

randomize the output order. The resulting SMILES is not canonical and the value of the canonical parameter will be ignored.

Definition at line 40 of file SmilesWrite.h.

◆ ignoreAtomMapNumbers

bool RDKit::SmilesWriteParams::ignoreAtomMapNumbers = false

If true, ignores any atom map numbers when canonicalizing the molecule

Definition at line 50 of file SmilesWrite.h.

◆ includeDativeBonds

bool RDKit::SmilesWriteParams::includeDativeBonds

Initial value:

=

true

include the RDKit extension for dative bonds. Otherwise dative bonds will be written as single bonds

Definition at line 47 of file SmilesWrite.h.

◆ rootedAtAtom

int RDKit::SmilesWriteParams::rootedAtAtom = -1

make sure the SMILES starts at the specified atom. The resulting SMILES is not canonical and the value of the canonical parameter will be ignored.

Definition at line 43 of file SmilesWrite.h.

Referenced by RDKit::MolToSmarts().

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

SmilesWrite.h

Public Attributes