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