StandardSubstructureSets (cdk 2.10 API)

java.lang.Object
- org.openscience.cdk.fingerprint.StandardSubstructureSets

```
public class StandardSubstructureSets
extends Object
```
Default sets of atom containers aimed for use with the substructure.

Author:

egonw

Source code:
main

Belongs to CDK module:
fingerprint

Constructor Summary

Constructors
Constructor Description

StandardSubstructureSets()

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.

Methods inherited from class java.lang.Object
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

- Constructor Detail
  - StandardSubstructureSets
```
public StandardSubstructureSets()
```
- Method Detail
  - 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
  - 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