Hi, On Thu, Nov 19, 2009 at 3:41 PM, bouille <[email protected]> wrote: > > The error comes from |c:9|, |c:1,t:5|, |c:5,19| > I have to cut off probably with regexp > > bad molecule Fc1ccccc1N1N=C(CC1c1ccccc1Cl)c1ccc(Br)cc1 |c:9| > bad molecule NC1=C(C#N)C2=CCCCC2C2(C(=O)Nc3ccccc23)C1(C#N)C#N |c:1,t:5| > bad molecule > CCOC(=O)C1=C(C)N(c2ccc(OC)cc2)C(C)=C(C1c1ccc(Cl)cc1)C(=O)OCC |c:5,19|
yes, that would be a problem; the smiles for the molecule is: "Fc1ccccc1N1N=C(CC1c1ccccc1Cl)c1ccc(Br)cc1". The parts between "|" characters, like: "|c:9|" are ChemAxon extensions to SMILES. The RDKit doesn't recognize these. So your approach of using a regexp to remove the extra characters is exactly correct. Best Regards, -greg ------------------------------------------------------------------------------ Let Crystal Reports handle the reporting - Free Crystal Reports 2008 30-Day trial. Simplify your report design, integration and deployment - and focus on what you do best, core application coding. Discover what's new with Crystal Reports now. http://p.sf.net/sfu/bobj-july _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
