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

Note

Currently there is no C++ based FastROCS TK client example.