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java.lang.Objectuk.ac.cam.ch.wwmm.opsin.NameToStructure
public class NameToStructure
The "master" class, to turn a name into a structure.
Method Summary | |
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static NameToStructure |
getInstance()
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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 void |
main(java.lang.String[] args)
Run OPSIN as a command-line application. |
OpsinResult |
parseChemicalName(java.lang.String name)
Parses a chemical name, returning an OpsinResult which represents the molecule. |
OpsinResult |
parseChemicalName(java.lang.String name,
NameToStructureConfig n2sConfig)
Parses a chemical name, returning an OpsinResult which represents the molecule. |
nu.xom.Element |
parseToCML(java.lang.String name)
Convenience method for converting a name to CML with OPSIN's default options |
java.lang.String |
parseToSmiles(java.lang.String name)
Convenience method for converting a name to SMILES with OPSIN's default options |
Methods inherited from class java.lang.Object |
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clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait |
Method Detail |
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public static NameToStructure getInstance() throws NameToStructureException
NameToStructureException
public nu.xom.Element parseToCML(java.lang.String name)
name
- The chemical name to parse.
public java.lang.String parseToSmiles(java.lang.String name)
name
- The chemical name to parse.
public OpsinResult parseChemicalName(java.lang.String name)
name
- The chemical name to parse.
public OpsinResult parseChemicalName(java.lang.String name, NameToStructureConfig n2sConfig)
name
- The chemical name to parse.n2sConfig
- Options to control how OPSIN interprets the name.
public static ParseRules getOpsinParser() throws NameToStructureException
NameToStructureException
public static void main(java.lang.String[] args) throws java.lang.Exception
args
-
java.lang.Exception
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