Hi,
> Can i determine the position of the fonctional groups within the molecules
> with pybel _ openbabel ?
I'm not sure what you mean with "position". What about that?
mol = pybel.readstring("smi", "CCOCN=C")
smarts = pybel.Smarts("[#6^3,#7^3,#8^3]")
print smarts.findall(mol)
for num, in smarts.findall(mol):
print "Index:", num, "AtomicNum:",
mol.atoms[num-1].OBAtom.GetAtomicNum()
Output :
[(1,), (2,), (3,), (4,)]
Index: 1 AtomicNum: 6
Index: 2 AtomicNum: 6
Index: 3 AtomicNum: 8
Index: 4 AtomicNum: 6
Regards,
Pascal
------------------------------------------------------------------------------
Free Software Download: Index, Search & Analyze Logs and other IT data in
Real-Time with Splunk. Collect, index and harness all the fast moving IT data
generated by your applications, servers and devices whether physical, virtual
or in the cloud. Deliver compliance at lower cost and gain new business
insights. http://p.sf.net/sfu/splunk-dev2dev
_______________________________________________
OpenBabel-discuss mailing list
OpenBabel-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
