public interface SmilesOptions
OpsinResult.getSmiles(int)
method to control what is included in
the generated SMILES. The main use here is to control generation of ChemAxon Extended SMILES (CXSMILES) that supports
features beyond plain SMILES.Modifier and Type | Field and Description |
---|---|
static int |
CXSMILES
Include all CXSMILES layers that are relevant.
|
static int |
CXSMILES_ATOM_LABELS
Include atom labels in CXSMILES.
|
static int |
CXSMILES_ATOM_VALUES
Include atom values in CXSMILES.
|
static int |
CXSMILES_ENHANCED_STEREO
Include racemic, relative, and absolute enhanced stereochemistry in the CXSMILES layers.
|
static int |
CXSMILES_POLYMERS
Include repeat brackets in the CXSMILES layers for polymers.
|
static int |
DEFAULT
Default SMILES generation, as Daylight intended.
|
static final int DEFAULT
static final int CXSMILES_ATOM_LABELS
static final int CXSMILES_ATOM_VALUES
static final int CXSMILES_POLYMERS
static final int CXSMILES_ENHANCED_STEREO
static final int CXSMILES
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