[Rdkit-discuss] Yet another PropertyMol Question
Open-Source Cheminformatics and Machine Learning
Brought to you by:
glandrum
|
From: markus k. <m.k...@tu...> - 2009-10-16 12:41:06
|
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
|