Scripts
Command-line only Scripts
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All of the scripts listed on this page come pre-bundled with the latest Schrödinger Software release. To use any of these scripts simply use the following instructions:
Linux - In a Terminal Window type: $SCHRODINGER/run <script.py> -h
Mac - In a Terminal Window type: $SCHRODINGER/run <script.py> -h (Note: $SCHRODINGER Environment Variable must be set)
Windows - In a Schrödinger PowerShell Window or in the Schrödinger Command Prompt type: run <script.py> -h
For more information, please visit Knowledge Base Article 37 or view our Documentation on Running Jobs From the Command Line.
Script | Requires |
---|---|
Cluster by Scaffold
Takes the <jobname> cluster_by_scaffold.py
|
None |
Shape Screen Cluster
This script is intended for use as a workflow for clustering based on shape_screen analysis (see usage example below). In addition to the shape_screen output files, clusters are written out as maestro files and a cluster_data.csv file containing the clusters as lists of structure titles. shape_screen_cluster.py
|
Shape Screening |
Interaction Fingerprints
Provides a graphical interface to compute interaction fingerprints between a receptor and ligands similar to those described in Deng et al, J. Med Chem (2004), 47, 337. interaction_fingerprints.py
|
None |