Package uk.ac.cam.ch.wwmm.opsin
Class NameToInchi
- java.lang.Object
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- uk.ac.cam.ch.wwmm.opsin.NameToInchi
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public class NameToInchi extends java.lang.Object
Allows the conversion of OPSIN's output into (Std)InChIs or StdInChIKeys Also can be used, as a convenience method, to directly convert chemical names to (Std)InChIs or StdInChIKeys- Author:
- dl387
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Constructor Summary
Constructors Constructor Description NameToInchi()
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Method Summary
All Methods Static Methods Instance Methods Concrete Methods Modifier and Type Method Description static java.lang.String
convertResultToInChI(OpsinResult result)
Converts an OPSIN result to InChI.static java.lang.String
convertResultToStdInChI(OpsinResult result)
Converts an OPSIN result to StdInChI.static java.lang.String
convertResultToStdInChIKey(OpsinResult result)
Converts an OPSIN result to a StdInChIKey.java.lang.String
parseToInchi(java.lang.String name)
Parses a chemical name, returning an InChI representation of the molecule.java.lang.String
parseToStdInchi(java.lang.String name)
Parses a chemical name, returning a StdInChI representation of the molecule.java.lang.String
parseToStdInchiKey(java.lang.String name)
Parses a chemical name, returning a StdInChIKey for the molecule.
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Method Detail
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parseToInchi
public java.lang.String parseToInchi(java.lang.String name)
Parses a chemical name, returning an InChI representation of the molecule.- Parameters:
name
- The chemical name to parse.- Returns:
- An InChI string, containing the parsed molecule, or null if the molecule would not parse.
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parseToStdInchi
public java.lang.String parseToStdInchi(java.lang.String name)
Parses a chemical name, returning a StdInChI representation of the molecule. Note that chemical names typically specify an exact tautomer which is not representable in StdInChI UseparseToInchi(String)
if you want to represent the exact tautomer using a fixed hydrogen layer- Parameters:
name
- The chemical name to parse.- Returns:
- A StdInChI string, containing the parsed molecule, or null if the molecule would not parse.
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parseToStdInchiKey
public java.lang.String parseToStdInchiKey(java.lang.String name)
Parses a chemical name, returning a StdInChIKey for the molecule. Like StdInChI, StdInChIKeys aim to not be tautomer specific- Parameters:
name
- The chemical name to parse.- Returns:
- A StdInChIKey string or null if the molecule would not parse.
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convertResultToInChI
public static java.lang.String convertResultToInChI(OpsinResult result)
Converts an OPSIN result to InChI. Null is returned if this conversion fails- Parameters:
result
-- Returns:
- String InChI
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convertResultToStdInChI
public static java.lang.String convertResultToStdInChI(OpsinResult result)
Converts an OPSIN result to StdInChI. Null is returned if this conversion fails Note that chemical names typically specify an exact tautomer which is not representable in StdInChI UseconvertResultToInChI(OpsinResult)
if you want to represent the exact tautomer using a fixed hydrogen layer- Parameters:
result
-- Returns:
- String InChI
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convertResultToStdInChIKey
public static java.lang.String convertResultToStdInChIKey(OpsinResult result)
Converts an OPSIN result to a StdInChIKey. Null is returned if this conversion fails Like StdInChI, StdInChIKeys aim to not be tautomer specific- Parameters:
result
-- Returns:
- String InChIKey
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