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 color force field, 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.