Khtang at 20:45, 10 October 2019

2019-10-10T20:45:13Z

← Older revision		Revision as of 20:45, 10 October 2019
Line 18:		Line 18:
	In a screen		In a screen
	$ ShapeDatabaseServer.py prepped_database.oeb [portnumber]// this command would load database into the memory and client would listen to it in port 8080 by default.		$ ShapeDatabaseServer.py prepped_database.oeb [portnumber]// this command would load database into the memory and client would listen to it in port 8080 by default.

			[[Category:Tutorials]][[Category:Khanh]]

Khtang: Created page with "FastROCS server is setup to be running continuously in the background (maybe on a screen). The database is required to be in oeb format as one single file. For more informatio..."

2019-03-20T18:59:44Z

Created page with "FastROCS server is setup to be running continuously in the background (maybe on a screen). The database is required to be in oeb format as one single file. For more informatio..."

New page

FastROCS server is setup to be running continuously in the background (maybe on a screen). The database is required to be in oeb format as one single file. For more information, [https://docs.eyesopen.com/toolkits/python/fastrocstk/examples/example_shapedatabaseserver.html#section-example-fastrocs-shapedatabaseserver click here]

===Preparing the database===
==== For small databases ====
$ simple_omega.py <smiles_file> <output_name>.oeb //this script do not have option to limit how many conformers generate
==== Building FastROCS database for ZINC ====
*Converting smiles to oeb files
$ python ~khtang/code/smi2oeb.py /nfs/export/2D //this can be run in parallel
***This will take more than 2 weeks to buil for 1.5B+ molecules.

*Concatenate all oeb files
$ cat d.*/*.oeb > /some/dir/database.oeb

*Preparing the database will help with the loading time and reduce the numbers of conformers (if needed). [https://docs.eyesopen.com/toolkits/python/fastrocstk/examples/example_shapedatabaseprep.html Read more]
$ ShapeDatabasePrep.py <database.oeb> <prepped_database.oeb> [max_confs]

===Running server===
In a screen
$ ShapeDatabaseServer.py prepped_database.oeb [portnumber]// this command would load database into the memory and client would listen to it in port 8080 by default.

FastROCS Server - Revision history

Khtang at 20:45, 10 October 2019

Khtang: Created page with "FastROCS server is setup to be running continuously in the background (maybe on a screen). The database is required to be in oeb format as one single file. For more informatio..."