FastROCS comes with a variety of scripts for configuring, reporting, and debugging.
|bestshapeoverlay||database searching with queries|
|bestshapeoverlaymulticonfquery||database searching with every conformer of every query|
|besttverskyshapeoverlay||database searching with queries using Tversky similarity scoring|
|customcolorffprep||cache custom color atoms onto molecules|
|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|
|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|
Currently there is no Java based FastROCS TK client example.