On Fri, Dec 27, 2019 at 7:48 AM suyash pant <suyashni...@gmail.com> wrote:
> Hello sir/mam > I hope You are doing well > I am writing this mail, as I am facing certain problem with doing the > similarity search using "Openbable" > I have a zinc dataset for lead like and drug like molecules. Unfortunately > I am not able to go with structure based docking for the complete dataset. > Similar like zinc dataset I have some more dataset and I want to further > proceed with tanimoto similarity search first to filter and reduce the > dataset for my virtual screening and docking. > Now here when I am taking my reference structure (smilies) for similarity > search using command *"babel mymols.fs results.sdf > -sCC1=CC=C(C=C1)C2=C(C=C(C=C2)F)COC3=CC=C(C=C3)CCC(=O)O -at0.6"* So I > want why I am getting a syntex error and when I am taking same smilie code > mentioned in your website it is giving. Is there any problem with my smilie > code or I am doing something wrong? > I assume you are using Linux or a Unix-like operating system such as a Macintosh. In that case, you must use quotes around the SMILES, because it contains special characters that the command-line shell tries to interpret. Try this command with the quotes exactly as shown: babel mymols.fs results.sdf -s"CC1=CC=C(C=C1)C2=C(C=C(C=C2)F)COC3=CC=C(C=C3)CCC(=O)O" -at0.6 Craig Kindly, provide the needful assistance for the mentioned issue. > Thank You > > Suyash Pant > Research Scholar, > NIPER, Kolkata > Department of Pharmacoinformatics > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss >
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