How to generate the fingerprint value of a Molecule object

User 5aca842213

04-01-2011 14:51:30


I would like to know how to generate the fingerprint using a Molecule object as a input.

Maybe would be preferable to use an implementation of the FingerprintGenerator interface. Where can I find this implementation in ChemAxon?

Thank you very much

ChemAxon 4a2fc68cd1

05-01-2011 12:34:24


The simplest way of fingerprint generation is by using chemaxon.descriptors.DescriptorGenerator. This is a simple convenience class for generating various descriptors (or fingerprints) and obtaining them in different formats.

Here is a minimalistic example:

    DescriptorGenerator gen = new DescriptorGenerator("CF");

The string parameter of the constructor denotes the descriptor type. DescriptorGenerator.getDescriptorTypes() returns the list of available built-in descriptor types.

Note that JChem also provides a command-line tool for descriptor generation. For more information see the user's guide: