Btz - Revision history

Khtang: /* Search in bulk */

2020-05-01T19:41:39Z

Search in bulk

← Older revision		Revision as of 19:41, 1 May 2020
Line 34:		Line 34:

	There are 1,542,514,329 codes in s_enamine. There will eventually be about 11 billion		There are 1,542,514,329 codes in s_enamine. There will eventually be about 11 billion

			There are 126,471,523 codes in mcule_ultimate library

	We are working on how to load it faster.		We are working on how to load it faster.

Khtang: /* Search in bulk */

2020-04-14T18:17:50Z

Search in bulk

← Older revision		Revision as of 18:17, 14 April 2020
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	</pre>		</pre>

	As of ~~March 30~~, 2020:		As of April 13, 2020:

	There are 3,~~785~~,~~736~~,~~058~~ codes in m_enamine. There will eventually be about 11 billion.		There are 10,107,024,050 codes in m_enamine. There will eventually be about 11 billion.

	There are 1,542,514,329 codes in s_enamine. There will eventually be about 11 billion		There are 1,542,514,329 codes in s_enamine. There will eventually be about 11 billion

	We are working on how to load it faster.		We are working on how to load it faster.

Khtang at 22:54, 30 March 2020

2020-03-30T22:54:47Z

← Older revision		Revision as of 22:54, 30 March 2020
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	</pre>		</pre>

	As of ~~March 11, 2020:~~		=== Search in bulk ===
			To do search from a list of molecule in text file and output in json and text format

	~~There are 174,737,314 codes in m_enamine~~. ~~There will eventually be about 11 billion~~.		<pre>
			## Search molecules with txt output
			curl -X POST -F "input_file=@/nfs/exa/work/khtang/btz_api/mol_id.txt" http://gimel.compbio.ucsf.edu:5022/api/_bulk_search_btz?output='txt'

	There are ~~291~~,~~300~~,~~813~~ codes in s_enamine. There will eventually be about 11 billion		## Search molecules with json output
			curl -X POST -F "input_file=@/nfs/exa/work/khtang/btz_api/mol_id.txt" http://gimel.compbio.ucsf.edu:5022/api/_bulk_search_btz?output='json'

			</pre>

			As of March 30, 2020:

			There are 3,785,736,058 codes in m_enamine. There will eventually be about 11 billion.

			There are 1,542,514,329 codes in s_enamine. There will eventually be about 11 billion

	We are working on how to load it faster.		We are working on how to load it faster.

Frodo: asdf

2020-03-11T21:14:27Z

asdf

New page

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

<pre>
{

"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"
}
</pre>

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.