Hi guys,
i hope some can help.
I am trying to run the code from
<
https://www.mail-archive.com/[email protected]/msg00479.html
>
from rdkit import Chem
from rdkit.Chem import BRICS
base = Chem.MolFromSmiles("n1cncnc1OCC(C1CC1)OC1CNC1")
catalog = BRICS.BRICSDecompose(base)
print catalog
ms = BRICS.BRICSBuild(catalog)
ms = list(ms)
len(ms)
for m in ms[:5]: print Chem.MolToSmiles(m)
Brics is decomposing molecules correctly (as shown by print catalog)
and ms reports as a
<generator object BRICSBuild at 0x0000000009CBCA68>
But I get errors whenever I try to get structures from ms (see the
following trackback)
Traceback (most recent call last):
File "<stdin>", line 1, in <module>
File
"C:\Anaconda\lib\site-packages\spyderlib\widgets\externalshell\sitecustomize.py",
line 580, in runfile
execfile(filename, namespace)
File "//
ads.bris.ac.uk/filestore/myfiles/staff14/chxcja/Desktop/brics-test.py",
line 11, in <module>
ms = list(ms)
File "c:\RDKit\rdkit\Chem\BRICS.py", line 532, in BRICSBuild
if seed.HasSubstructMatch(rxn._matchers[0]):
AttributeError: 'str' object has no attribute 'HasSubstructMatch'
I am using Anaconda Python (Py2.7) on windows with RDKit_2014_09_02
Can anyone suggest what I'm doing wrong?
Thanks
Chris
--
Dr Christopher J. Arthur
School of Chemistry
University of Bristol
BRISTOL, BS8 1TS, UK
E-mail: [email protected]
Office: (+44 117) 331 7192
Mass Spectrometry Lab: (+44 117) 331 7358.
FAX: (+44 117) 927 7985
WWW URL: http://www.chm.bris.ac.uk/staff/carthur.htm
LinkedIn Profile: https://www.linkedin.com/in/drchrisarthur
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