User d27b99d458
18-01-2013 10:53:01
Hello!
Using the plugin generatemd to calculate fingerprints I found always the same error when I try to generate reaction fingerprints (RF):
' 0 0 0 0 0 0 0 0 0 0 00 0 0 0 0 0 0 0 0 0 00 0 0 0 0 0 0 0 0 0 00 0 0 0 0 0 0 0 0 0 00 0 0 0 0 0 0 0 0 0 00 0 0 0 0 0 0 0 0
Descriptor generation failed. Compound 1 was skipped.'
Can you help me please?
Thank you!
ChemAxon 1b9e90b2e7
21-01-2013 12:02:21
Hi,
can you please give us more information on your JChem version you are using?
Is it possible to receive the molecule file that you are using as input? These structures will only be used to reproduce this issue. If the structures are confidential, we can provide you safe data upload. Alternatively, if they are not confidental, you can attach them here to this forum.
Thank you.
Regards,
Adrian
User d27b99d458
21-01-2013 14:10:50
Hi!
I am using the version 5.11.4 of the JChem.
The input file is attached...
Thank you.
ChemAxon 1b9e90b2e7
24-01-2013 15:31:13
Hi,
apologies for the late response. The Reaction Fingerprint should work only for reactions. So in the input molecule file there should be some reactants, reaction arrow and products. Nonetheless there is only a single molecule in the file, you have sent us. With RF you can search similar reactions to the query: for more detail, please refer the users manual at https://www.chemaxon.com/jchem/doc/user/RFp.html .
If you wish to compare similarities of single molecules (not chemical reactions), I would advise you to use the industry standard ECFP fingerprint: http://www.chemaxon.com/jchem/doc/user/ECFP.html
or the Pharmacophore fingerprint:
http://www.chemaxon.com/jchem/doc/user/PFp2D.html
Hope this helps.
Adrian
User d27b99d458
24-01-2013 15:35:30
Thank you, it helps a lot!