Problem with custom subset download

Hi all,

I have searched a subset of molecules using the "search by physical properties" page, specifying a 400-600 MW range. When I try to "download mol2/usual", only about 6000 molecules are saved each time, starting from the page I am on!! I have tried this three times already, at months distance.

Is this a bug or I am doing something wrong? Any help is welcome!

Thanks.

Comment viewing options

Select your preferred way to display the comments and click "Save settings" to activate your changes.

not so much a bug as a technological limitation

Hi Chemaze

Thanks for your email. It would be nice to be able to allow people to download arbitrary and arbitrarily large subsets from ZINC. However, our current technology only allows us to offer you selections of a few thousand molecules, either via a single search, or via shopping carts.

The work around for this is to download the closest superset (e.g. Drug Like) and then do the selection yourself.

We are working towards a general solution, and we are considerably closer than we were even a year ago, but still not there.

For 400-600 mwt range, what you must effectively do is to download "all purchasable" and then filter out the smaller molecules. May I ask why you are interested in this range? It seems an unusual request to me. For one thing, many of these compounds will be aggregators, or not dissolve at all. Another problem is that if they were to bind, it would be like getting a hole in one. For most discovery projects, you are often better screening lower molecular weight (less complex) molecules than these.

If you write back - also off the list is fine - jir322 at gmail dot com - then I may be able to advise/assist.

John

-- sent from my iZINC

Comment viewing options

Select your preferred way to display the comments and click "Save settings" to activate your changes.