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