I'm using Vortex for data visualisation and I've started using the scripting to
access external applications to calculate properties, these first scripts use
obprop and babel to calculate physicochemical properties and similarity scores
to add them to the spreadsheet.
http://homepage.mac.com/s
Hi all,
I found my python script unexpectedly quit when calculating the
similarity between the following two molecules":
~~ test_fp4.py ~~~
import pybel
mol1=pybel.readstring('smi','CCCN1C[C@H](O)[C@H]([C@@H]([C@H]1CO)O)O
mol1')
mol2=pybel.read
I have added this to bug #3431239 to which it seem be related.
With its stereochemistry mol1 fails when making an FP4 fingerprint (lots
of SMARTS matching). But without the stereochemistry it is ok.
Chris
On 31/10/2011 16:37, Mingyue Zheng wrote:
> Hi all,
> I found my python script unexp
