Hi Grégori,
It doesn't seem to be a problem with the cartridge itself:
chembl_16=# select mol_from_smiles('C12CC(C1)C2');
mol_from_smiles
-
C1C2CC1C2
(1 row)
I can also use it from psycopg2 without problems.
Can you read other SMILES or is it just that one that's problematic?
Hi guys,
I've been having problem reading this particular smiles string with the
PostgreSQL cartridge: C12CC(C1)C2
I don't know if I'm running the latest version of the cartridge though...
Thanks for your help!
Grégori
>>> cursor.execute("select rdkit_version()")
>>> cursor.fetchone()
['0.70.0
Hi Michal
I think this is related to a previous mailing list item (
https://www.mail-archive.com/rdkit-discuss@lists.sourceforge.net/msg03528.html
).
It has probably something to do with the bounding boxes (they get scaled
during the map generation process). In the previous case it was enough to
Look at the following example:
import gi
from rdkit import Chem
from rdkit.Chem import Draw
from rdkit.Chem.Draw import SimilarityMaps
import matplotlib.pyplot as plt
mol =
Chem.MolFromSmiles('COc12cc(C(=O)NN3CCN(c45nccnc54)CC3)oc21')
refmol = Chem.MolFromSmiles('CCCN(N1CCN(c2c
I have added a comment to the Wiki that describes how I built RDKit on a
CentOS 5.3 server, in case others also suddenly find themselves on an
old OS.
https://code.google.com/p/rdkit/wiki/BuildingWithCmake
Thanks again to Gianluca and Greg - the EPEL repository does save the day.
Cheers
-- Ja
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