public class NameToStructure extends Object
Modifier and Type | Method and Description |
---|---|
static NameToStructure |
getInstance() |
static ParseRules |
getOpsinParser()
Returns an OPSIN parser
This can be used to determine whether a word can be interpreted as being part of a chemical name.
|
static String |
getVersion()
Returns the version of the OPSIN library
|
OpsinResult |
parseChemicalName(String name)
Parses a chemical name, returning an OpsinResult which represents the molecule.
|
OpsinResult |
parseChemicalName(String name,
NameToStructureConfig n2sConfig)
Parses a chemical name, returning an OpsinResult which represents the molecule.
|
String |
parseToCML(String name)
Convenience method for converting a name to CML with OPSIN's default options
|
String |
parseToSmiles(String name)
Convenience method for converting a name to SMILES with OPSIN's default options
|
public static NameToStructure getInstance()
public static String getVersion()
public String parseToCML(String name)
name
- The chemical name to parse.public String parseToSmiles(String name)
name
- The chemical name to parse.public OpsinResult parseChemicalName(String name)
name
- The chemical name to parse.public OpsinResult parseChemicalName(String name, NameToStructureConfig n2sConfig)
name
- The chemical name to parse.n2sConfig
- Options to control how OPSIN interprets the name.public static ParseRules getOpsinParser()
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