Re: [Rdkit-discuss] rdkit RPM for CentOS 5.3 ?

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 --

[Rdkit-discuss] similarity maps look strange when displayed

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 =

Re: [Rdkit-discuss] similarity maps look strange when displayed

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

[Rdkit-discuss] Problem reading a specific smiles with the cartridge

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']

Re: [Rdkit-discuss] Problem reading a specific smiles with the cartridge

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?