Hi there,
I recently noticed some unexpected behavior of the PropertyMol.
Note that I have installed the Q1_2009 installation currently.
Look at that:
>>> from rdkit import Chem
>>> mol=Chem.MolFromSmiles('c1ccccc1')
>>> mol.SetProp('_Name','benzene')
>>> w=Chem.SDWriter('test.sdf')
>>> w.write(mol)
>>> from Chem.PropertyMol import *
>>> pm=PropertyMol(mol)
>>> w.write(pm)
>>> exit()
Everything works fine, but when I look at the produced sd file,
only the first of the two entries has the string 'benzene' in the header
line.
I checked my Installation as I thought it to be a bug and found one test
failing (OS: Ubuntu 9.04; Boost version: 1.36 don't have any errors
during compilation):
...
!-!-!-!-!-!-!-!-!-!-!
Script: test_list.py. Failed 1 (of 15) tests in 27.15 seconds
(GraphMol): python test_list.py
So how do I get the PropertyMol written with it's Properties?
And b.t.w. why does my RDKit work fairly well despite the failed
GraphMol things? :-)
Cheers Markus
------------------------------------------------------------------------------
Come build with us! The BlackBerry(R) Developer Conference in SF, CA
is the only developer event you need to attend this year. Jumpstart your
developing skills, take BlackBerry mobile applications to market and stay
ahead of the curve. Join us from November 9 - 12, 2009. Register now!
http://p.sf.net/sfu/devconference
_______________________________________________
Rdkit-discuss mailing list
Rdkit-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
