FastROCS: Difference between revisions
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==Tutorials== | ==Tutorials== | ||
View [[FastROCS | |||
===Install FastROCS=== | |||
See [[Openeye python libraries]] | |||
There is also an installation guide on OpenEye website for alternatives. [https://docs.eyesopen.com/toolkits/python/quickstart-python/install.html Click here] | |||
===(Admin-only) Setting up FastROCS server=== | |||
'''This needs to take place in a GPU-enabled computer''' | |||
View [[FastROCS Server]] | |||
===Running query on FastROCS server=== | |||
View [[FastROCS Usage]] | View [[FastROCS Usage]] | ||
====1. Set up virtual environment==== | |||
cd /nfs/home/khtang/ex9/openeye/FastROCS | |||
source ./source_venv | |||
====2. Run search==== | |||
ShapeDatabaseClient.py [-h] [--tversky] [--shapeOnly] | |||
[--alternativeStarts {random,subrocs,inertialAtHeavyAtoms,inertialAtColorAtoms}] | |||
server:port query results [nHits] | |||
example: ShapeDatabaseClient.py n-9-34.cluster.ucsf.bkslab.org:8080 ZINC000000002837.sdf result.sdf | |||
[[Category:Tutorials]] | [[Category:Tutorials]] | ||
Revision as of 18:18, 20 March 2019
Overview
FastROCS is an virtual screening tool using shape comparison for potential actives discovery. It is vastly improved of ROCS in term of speed. It could automatically split the search into many parallel searches depending on how many GPU are there.
Tutorials
Install FastROCS
See Openeye python libraries There is also an installation guide on OpenEye website for alternatives. Click here
(Admin-only) Setting up FastROCS server
This needs to take place in a GPU-enabled computer View FastROCS Server
Running query on FastROCS server
View FastROCS Usage
1. Set up virtual environment
cd /nfs/home/khtang/ex9/openeye/FastROCS
source ./source_venv
2. Run search
ShapeDatabaseClient.py [-h] [--tversky] [--shapeOnly]
[--alternativeStarts {random,subrocs,inertialAtHeavyAtoms,inertialAtColorAtoms}]
server:port query results [nHits]
example: ShapeDatabaseClient.py n-9-34.cluster.ucsf.bkslab.org:8080 ZINC000000002837.sdf result.sdf