[Zinc-fans] Query search and downloading issues
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,
The University of Manchester
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