Package org.openscience.cdk.fingerprint
Class StandardSubstructureSets
java.lang.Object
org.openscience.cdk.fingerprint.StandardSubstructureSets
Default sets of atom containers aimed for use with the substructure.
- Author:
- egonw
- Source code:
- main
- Belongs to CDK module:
- fingerprint
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Constructor Details
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StandardSubstructureSets
public StandardSubstructureSets()
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Method Details
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getFunctionalGroupSMARTS
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
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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