[Zinc-fans] Query search and downloading issues

Sergio Mares-Samano sergio.mares-samano at postgrad.manchester.ac.uk
Sun Mar 1 19:11:32 PST 2009


Dear Zinc Fans,

I have experienced some difficulties using the ZINC database:

    * It is not quite clear to me how to perform a search for similar
      compounds when the input is a basic structures with different
      substructures using the smiles feature. For example,  I'm trying
      downloading similar compounds to X-a, X-b and X-c, where X is the
      basic structure and a,b and c are substructures. Firstly, I
      specify the smiles of each compound and save them using the "save
      smiles" option. However, it seems that this strategy leads to
      getting similar compound to Xabc. So, How can I conduct a search
      for similar compounds to X-a AND X-b AND X-c using the smiles
      feature? Which similarity algorithm is used?

    * After performing a query search, a set of 3500 molecules is
      displayed. The total number of molecules included in the set was
      verified by downloading the "table". However, when trying to
      download the sdf file, only 692 molecules are actually downloaded.
      How can I download the full molecule set?

Thank you very much in advance,

Sergio Mares-Samano
The University of Manchester
Manchester
UK
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