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RDKit
Open-source cheminformatics and machine learning.
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#include <SmilesWrite.h>
Public Attributes | |
bool | doIsomericSmiles |
bool | doKekule = false |
bool | canonical = true |
bool | allBondsExplicit = false |
bool | allHsExplicit = false |
bool | doRandom = false |
int | rootedAtAtom = -1 |
Definition at line 25 of file SmilesWrite.h.
bool RDKit::SmilesWriteParams::allBondsExplicit = false |
include symbols for all bonds
Definition at line 33 of file SmilesWrite.h.
Referenced by RDKit::MolFragmentToCXSmiles(), RDKit::MolFragmentToSmiles(), RDKit::MolToCXSmiles(), and RDKit::MolToSmiles().
bool RDKit::SmilesWriteParams::allHsExplicit = false |
provide hydrogen counts for every atom
Definition at line 34 of file SmilesWrite.h.
Referenced by RDKit::MolFragmentToCXSmiles(), RDKit::MolFragmentToSmiles(), RDKit::MolToCXSmiles(), and RDKit::MolToSmiles().
bool RDKit::SmilesWriteParams::canonical = true |
generate canonical SMILES
Definition at line 32 of file SmilesWrite.h.
Referenced by RDKit::MolFragmentToCXSmiles(), RDKit::MolFragmentToSmiles(), RDKit::MolToCXSmiles(), and RDKit::MolToSmiles().
bool RDKit::SmilesWriteParams::doIsomericSmiles |
include stereochemistry and isotope information
Definition at line 26 of file SmilesWrite.h.
Referenced by RDKit::MolFragmentToCXSmiles(), RDKit::MolFragmentToSmiles(), RDKit::MolToCXSmiles(), and RDKit::MolToSmiles().
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 28 of file SmilesWrite.h.
Referenced by RDKit::MolFragmentToCXSmiles(), RDKit::MolFragmentToSmiles(), RDKit::MolToCXSmiles(), and RDKit::MolToSmiles().
bool RDKit::SmilesWriteParams::doRandom = false |
randomize the output order. The resulting SMILES is not canonical
Definition at line 35 of file SmilesWrite.h.
Referenced by RDKit::MolToCXSmiles(), and RDKit::MolToSmiles().
int RDKit::SmilesWriteParams::rootedAtAtom = -1 |
make sure the SMILES starts at the specified atom. The resulting SMILES is not canonical
Definition at line 37 of file SmilesWrite.h.
Referenced by RDKit::MolFragmentToCXSmiles(), RDKit::MolFragmentToSmiles(), RDKit::MolToCXSmiles(), and RDKit::MolToSmiles().