User 6f5b13c404
31-01-2011 18:33:07
Hi,
Is the CCQ algorithm available by the API? It is still documented in the Fragmenter user guide, and the molfragment app is available in the JChem bin, but the class invoked chemaxon.fragmenter.MoleculeFragmenter appears not to be in the JChem API docs.
Is this something you do not wish to be invoked programmatically?
Kind regards,
Ahmed Hussain
IDBS
ChemAxon 1a776f0a2a
03-02-2011 17:21:22
Dear Ahmed,
No there shouldn't be any problem and the MoleculeFragmenter class should be in the documentation. Of course the class is part of the API and could be used through API calls. I am sure that tha class was missing just because a little mistake and we will able to solve it ASAP.
I will inform you just after the problem solved.
Best regards,
Attila Szabo
User 6f5b13c404
05-02-2011 00:30:07
That's great, thank you!
I guess we're ok to start using this API, since this is a patch to the published javadoc rather than a patch to the code.
Kind regards,
Ahmed
ChemAxon 1a776f0a2a
07-02-2011 09:42:56
Dear Ahmed,
I think your right about the usage, so if you don't have any problem I think you can start to use the MoleculeFragmenter API.
The javadoc issue resolved and will available in the next release (5.4.1) which will be available in 1-2 weeks.
I'd like to share a small example with you which could introduce the usage of this class:
...
Molecule molecule = MolImporter.impotMol("CCNC(CCO)(CCO)");
MoleculeFragmenter fragmenter = new MoleculeFragmenter();
fragmenter.setMolecule(molecule);
String[] fragments = fragmenter.calculateFragmentsArray();
...
If you need any more help about this class or you would like to have any more complicated or full example do not hesitate to sign it to me. I will give you the needed information as soon as possible.
Kind regards,
Attila Szabo