Chemistry commons

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Here we organize information about the chemistry commons.

important references

https://pubs.acs.org/doi/abs/10.1021/acs.jcim.1c00754
https://github.com/Laboratoire-de-Chemoinformatique/SynthI

Browse:

Research groups
Reaction classes
Enumerated libraries
Software/toolkits
Building blocks / Synthons

Contribute

How to contribute
Submit a proposal 

Download

Enumerated libraries 2D/ 3D
Tranche browser
How to use the downloads
How to "order" 


Research Groups

/mnt/nfs/exi/zinc22/commons/research_groups

Definitions

Research Group - this is an academic or otherwise group that is responsible for a reaction group. 
Research groups may or may not actually synthesize particular molecules from that reaction group.
Reaction Group - this is a group of related reactions that take building blocks or synthons to 
generate tangible molecules.  Each reaction group is composed of one or more reaction scheme variants. 
Each reaction group has an alphanumeric code of length two. The first for the group, the second for the group.
Thus for instance, e2 is the second reaction group produced by the Ellman Lab. and so on.
The valid characters for a reaction group are [0-9][a-z][A-Z]. 
Reaction scheme variant. This is a single installation of a reaction (as SMARTS) composing a reaction group.
There may be one or many reaction scheme variants inside each reaction group. 
Reaction scheme variants are named with short hyphenated suffixes to reaction groups. Thus 
e1-amine-tms is the tetrahydropyridine reaction group from the Ellman group (e1),  the variant using
amines and TMS alkynes. 
Building blocks or synthons are used by reaction scheme variants to actually create an enumerated library.