Btz

I wrote a tool for looking up molecules on the BTZ (Bigger than ZINC) db. The idea is the have an api that can tell you which database in SmallWorld (i.e s enamine, m enamine, wuxi) the molecule belongs to. At the moment, it only support molecule id search. Smiles search is on the work. Please note that I'm still loading the molecules into BTZ, so many molecules might not be up there yet. Please let me know your feedbacks and issues.

Example (it works with Z, PV, s_ codes from enamines): curl http://gimel.compbio.ucsf.edu:5022/api/_search_btz?molecule_id=s_270004__7454808__7549222

Output

{

  "db_name": "S-Enamine-20Q1-797M", 
  "mol_id": "s_270004__7454808__7549222", 
  "query_type": "mol_id", 
  "smiles": "Cc1cc2cc(CN3CCN(C)CC3c3ccccc3)oc2cc1C", 
  "table_name": "s_enamine"
}

As of March 11, 2020:

There are 174,737,314 codes in m_enamine. There will eventually be about 11 billion.

There are 291,300,813 codes in s_enamine. There will eventually be about 11 billion

We are working on how to load it faster.