Package org.openscience.cdk.fingerprint
Class StandardSubstructureSets
- java.lang.Object
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- org.openscience.cdk.fingerprint.StandardSubstructureSets
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Constructor Summary
Constructors Constructor Description StandardSubstructureSets()
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Method Summary
All Methods Static Methods Concrete Methods Modifier and Type Method Description static String[]
getCountableMACCSSMARTS()
Subset of the MACCS fingerprint definitions.static String[]
getFunctionalGroupSMARTS()
The functional groups.
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Method Detail
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getFunctionalGroupSMARTS
public static String[] getFunctionalGroupSMARTS() throws Exception
The functional groups.- Returns:
- A set of the functional groups.
- Throws:
Exception
- if there is an error parsing SMILES for the functional groups
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getCountableMACCSSMARTS
public static String[] getCountableMACCSSMARTS() throws Exception
Subset of the MACCS fingerprint definitions. The subset encompasses the pattern that are countable:- Patterns have obvious counting nature, e.g., 6-Ring, C=O, etc.
- Patterns like "Is there at least 1 of this and that?", "Are there at least 2 ..." etc. are merged
- Patterns clearly corresponding to binary properties, e.g., actinide group ([Ac,Th,Pa,...]), isotope, etc., have been removed.
- Returns:
- Countable subset of the MACCS fingerprint definition
- Throws:
Exception
- if there is an error parsing SMILES patterns
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