FastROCS Example Suite

FastROCS comes with a variety of scripts for configuring, reporting, and debugging. For more details of how to use these examples please see the Tutorials section.

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
coloroptimization	optimize over color overlap in addition to shape overlap
customcolorffprep	cache custom color atoms onto molecules
implicitmillsdeannorings	run fastrocs with the implicit mills dean cff sans rings
rocsmode	turn on rocs mode
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