Package uk.ac.cam.ch.wwmm.opsin
Interface SmilesOptions
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public interface SmilesOptions
Options to control SMILES generation. These options can be provided to theOpsinResult.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.
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Field Summary
Fields Modifier and Type Field 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.
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Field Detail
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DEFAULT
static final int DEFAULT
Default SMILES generation, as Daylight intended.- See Also:
- Constant Field Values
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CXSMILES_ATOM_LABELS
static final int CXSMILES_ATOM_LABELS
Include atom labels in CXSMILES. These can provide semantics to * atoms e.g. a label of _AP1 is the first attachment point.- See Also:
- Constant Field Values
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CXSMILES_ATOM_VALUES
static final int CXSMILES_ATOM_VALUES
Include atom values in CXSMILES. The first locant value of each atom is used for this.- See Also:
- Constant Field Values
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CXSMILES_POLYMERS
static final int CXSMILES_POLYMERS
Include repeat brackets in the CXSMILES layers for polymers.- See Also:
- Constant Field Values
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CXSMILES_ENHANCED_STEREO
static final int CXSMILES_ENHANCED_STEREO
Include racemic, relative, and absolute enhanced stereochemistry in the CXSMILES layers.- See Also:
- Constant Field Values
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CXSMILES
static final int CXSMILES
Include all CXSMILES layers that are relevant. This option is equivalent to turning on all CXSMILES features.- See Also:
- Constant Field Values
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