Hi,
in one of your tests we downloaded the chembl Compound CHEMBL7225 as
SMILES converted it to canonical SMILES and tried to create
FP4-fingerprints out of it. Unfortunately it crashed.
Is that a known bug? Also the sterochemical information seems to be
lost, or changed during conversion. Maybe that the gut behind the crash
afterwards?
All tests are done with openbabel-2.3.1.
Here is a small code to reproduce.
import pybel
mol = pybel.readstring('smi',
'CN[C@H]1[C@H](O)CO[C@H](OC2[C@H](N)CC(N)[C@@H](O[C@H]3OC(CO)[C@@H](O)[C@H](O)C3NO)[C@@H]2O)C1O')
can = mol.write('can')
mol.calcfp('FP4')
mol2 = pybel.readstring('smi', can)
mol2.calcfp('FP4')
--> Allocation error
Any advise? Should i fill a bug-report?
Thanks and kind regards,
Bjoern
--
Björn Grüning
Albert-Ludwigs-Universität Freiburg
Institute of Pharmaceutical Sciences
Pharmaceutical Bioinformatics
Hermann-Herder-Strasse 9
D-79104 Freiburg i. Br.
Tel.: +49 761 203-4872
Fax.: +49 761 203-97769
E-Mail: bjoern.gruen...@pharmazie.uni-freiburg.de
Web: http://www.pharmaceutical-bioinformatics.org/
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