FastROCS Example Suite

FastROCS comes with a variety of scripts for configuring, reporting, and debugging.

Simple Examples

Program Description
bestshapeoverlay database searching with queries
bestshapeoverlaymulticonfquery database searching with every conformer of every query
besttverskyshapeoverlay database searching with queries using Tversky similarity scoring
customcolorffprep cache custom color atoms onto molecules
shapedatabasechunker split database into chunks
shapedatabaseprep prepare OEB file for faster load performance
shapedistancematrix calculate distance between all molecules in database with themselves
shapeclustering cluster database into shape clusters

Alternative Starts

Program Description
asisstarts database searching with queries using the as is starting orientation
inertialatheavyatomstarts database searching with queries using the inertial at heavy atoms starting orientation
userinertialstarts database searching with queries using the user inertial starts orientation

Client-Server

Program Description
shapedatabaseserver run the FastROCS server
shapedatabaseclient send query to specified server
shapedatabaseclienthistogram send query to specified server and print histogram
shapedatabaseisloaded returns whether the database has completed loading in server:port
multiserverloadbalancing spread database across multiple servers
shapedatabaseproxy tie multiple servers to appear as a single server
shapedatabaseoethrowsetlevel adjust the verbosity of server running on server:port

Examples