Welcome to ZINC15 Catalogs!

About: This area contains static-exports of catalog-focused files. It is refreshed monthly or so. (each file is timestamped). Supported by NIH GM71896 to BKS and JJI.

Caveat Emptor: We do not guarantee the quality of any molecule for any purpose and take no responsibility for errors arising from the use of this database. ZINC is provided in the hope that it will be useful, but you must use it at your own risk.

License: Whereas you are free to share the results of a ZINC search or a screen of molecules from ZINC, you may not redistribute major portions of ZINC without the express written permission of John Irwin: chemistry4biology at gmail dot com.

source - Original catalog as SMILES, often translated from the original SDF.
filtered - Molecules in source not loaded into ZINC.
errors - Errors encountered by line number in source while processing catalogs. When appropriate, we report relevant data to the vendor for correction.
unique - Molecules were only available from this vendor at date.

The directories 1, 3, 10, 20, 30, 40, 50 contain catalogs by short name, as follows:

30, 40, 50 - in stock for immediate delivery
20 - make on demand - 80%+ success, 5 weeks
10 - boutique - may be expensive, but worth asking
7 - one-step - synthetically accessible in one step from commercial building blocks
3 - may be available plated in libraries.
1 - not for sale - often annotated

Instructions for downloading 3D models by catalog for docking.

You must have csh and curl or wget.

Get the script, below: http://files.docking.org/catalogs/getfiles.csh
Follow the instructions in that script to
- Get the mapping from ZINC ID to the vendor's codes
- e.g. http://files.docking.org/catalogs/20/fchgroup/fchgroup-info.txt.gz
- The columns are: FCH code, ZINC ID, InChIKey (for cross-referencing)
Choose lead-like or fragment like and get the relevant index files.
- e.g. wget -e robots=off -r -l1 --no-parent "http://files.docking.org/catalogs/1/bitterdb/frag-like/"
Get the 3D models using csh getfiles.csh. This may take a while! We are willing to cache files frequently downloaded for better speed. Chat with us.

Errors, problems, suggestions -> chemistry4biology at gmail dot com. Tuesday March 28, 2017

Name	Last modified	Size

Parent Directory		-
1/	2021-03-08 14:25	-
3/	2018-02-18 17:30	-
10/	2018-12-14 16:41	-
20/	2018-07-25 10:42	-
30/	2018-02-22 18:44	-
40/	2018-02-26 21:35	-
50/	2018-12-14 16:00	-
cronjji.csh	2019-10-19 13:53	529
cronvendor.csh	2019-10-19 13:53	883
cronvendorJune.csh	2019-10-19 13:53	1.2K
cronvendorJune2.csh	2019-10-19 13:53	1.2K
enamine-v/	2018-11-14 16:50	-
errors/	2024-03-13 10:15	-
filtered/	2024-03-13 10:15	-
foodb.smi	2023-12-10 15:56	341
getfiles.csh	2019-10-19 13:51	1.2K
getme.csh	2019-10-19 13:53	211
source/	2024-03-13 10:15	-
unique/	2018-02-26 20:48	-

Welcome to ZINC15 Catalogs!

Contents

Instructions for downloading 3D models by catalog for docking.