How to fragment CXSMILES with valid extended features?

Hello

I would like to fragment CXSMILES by splitting SMILES part on '.' and filter some fragments (filtering is done by comparing with SMILES I don't want).

It is easy to do with regular expressions for SMILES but not for CXSMILES, because:

1) Both the main and extended part can contain '.' symbol.

2) I would like each fragment to be in CXSMILES format.

The idea is to filter some fragments and then combine remaining ones into a valid CXSMILES. So if the input CXSMILES contains some extended features, they should be altered because some fragments were removed.

I suppose I should process my CXSMILES as Molecule object. Is this fragmentation and merging possible with JChem API 16.7.4.0?

Thanks

Mieczyslaw

Hi,

Yes, you can. Try the Molecule.findFrags() and Molecule.fuse() methods.

Janos