Hi,?
The molecule whose SMILES is
"NC[C@]4([H])O[C@@]([H])(CO[C@]1([H])[C@](O)([H])[C@@]([H])(O[C@]1([H])CO)O[C@]2([H])[C@](O)([H])[C@](N)([H])C[C@@](N)([H])[C@]2([H])O[C@]3([H])O[C@@]([H])(CN)[C@](O)([H])[C@](O)([H])[C@@]3(N)[H])[C@](N)([H])[C@@](O)([H])[C@@]4(O)[H]"
When I calculate it's fp4 fingerprint, the programe crashed immediately with
nothing left, not only in Open Babel GUI(WINDOWS,2.3.2) but also in
pybel(1.8).****python program****import pybelmol =
pybel.readstring('smi',NC[C@]4([H])O[C@@]([H])(CO[C@]1([H])[C@](O)([H])[C@@]([H])(O[C@]1([H])CO)O[C@]2([H])[C@](O)([H])[C@](N)([H])C[C@@](N)([H])[C@]2([H])O[C@]3([H])O[C@@]([H])(CN)[C@](O)([H])[C@](O)([H])[C@@]3(N)[H])[C@](N)([H])[C@@](O)([H])[C@@]4(O)[H]')mol.calcfp('fp4').bits
****************************
Surprisingly, it works if I calculate its descriptors before calculating
fingerprints:
****python
program****...mol.calcdesc()mol.calcfp(fp4').bits**************************Through
this way, I got the fingerprint:?[1, 2, 12, 13, 14, 16, 23, 24, 40, 41, 56,
63, 275, 281, 282, 283, 285, 286, 295, 302, 307]
I don't know why, and I think it is a bug resulting from open babel.
Hongbin Yang 杨弘宾
Pharmaceutical Science, School of Pharmacy
East China University of Science and Techonolgy?
------------------------------------------------------------------------------
Download BIRT iHub F-Type - The Free Enterprise-Grade BIRT Server
from Actuate! Instantly Supercharge Your Business Reports and Dashboards
with Interactivity, Sharing, Native Excel Exports, App Integration & more
Get technology previously reserved for billion-dollar corporations, FREE
http://pubads.g.doubleclick.net/gampad/clk?id=157005751&iu=/4140/ostg.clktrk
_______________________________________________
OpenBabel-discuss mailing list
OpenBabel-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
