Frodo: Created page with "Purchasable chemical space turns over rapidly, and we worry about providing files that are out of date as soon as they are downloaded, and become more so over time. However, ..."

2017-12-19T17:20:55Z

Created page with "Purchasable chemical space turns over rapidly, and we worry about providing files that are out of date as soon as they are downloaded, and become more so over time. However, ..."

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Purchasable chemical space turns over rapidly, and we worry about
providing files that are out of date as soon as they are downloaded,
and become more so over time.

However, for each vendor, you can download a key that maps ZINC ID to
vendor ID. For instance, for ChemBridge, this would be:
http://files.docking.org/catalogs/50/chbr/chbr.info.txt

A full list of vendors at each purchasability level is here
http://zinc15.docking.org/subsets/for-sale.txt?count=all

the first column is the short_name (for ChemBridge chbr)
or use
http://zinc15.docking.org/catalogs/subsets/for-sale.txt:short_name+purchasable?count=all
to get the short_name and the numeric purchasability level used in the
URL above.

We are really not keen on you doing this. We would prefer for you to
return to ZINC when you are ready to buy to check current
purchasability. But obviously, we won't stop you. We just worry about
you having a lot of stale information.

You can get purchasability for any ZINC ID at any time (say for ZINC000004737793) using
http://zinc15.docking.org/substances/ZINC000004737793/catitems.txt

We also offer a shopping list tool
http://zinc15.docking.org/substances/shopping-list/ that makes it easy
to look up hundreds of ZINC IDs at a time and prioritize purchasing.

If you have a list of ZINC IDs, you can retrieve the purchasing info like this:

curl http://zinc15.docking.org/catitems.txt -F zinc_id-in=@zincids.txt -F count=all
(500 codes per transaction please)
and you can further restrict this to "must be immediately available" as
curl http://zinc15.docking.org/catitems.txt -F zinc_id-in=@zincids.txt -F catalog_purchasable-ge=40 -F count=all

see
http://zinc15.docking.org/catitems/help
for documentation of all
supported variations.

Downloading purchasing information - Revision history

Frodo: Created page with "Purchasable chemical space turns over rapidly, and we worry about providing files that are out of date as soon as they are downloaded, and become more so over time. However, ..."