Using the Schrödinger API
At the highest level, the Schrödinger Python Application Programming Interface (API) provides a base molecular structure class and allows for programmatic interaction with Maestro and Schrödinger computational products. You can use it to automate workflows and extend the software’s core functionality.
NOTE: This documentation provides an overview of the API but does not provide the level of detail given in the class and function API documentation. It is aimed at a developer who already knows Python (or can pick it up on their own) and wants to use our API to complete a scientific project.
Explore Schrodinger API
Getting Started |
Find out how to get started using Schrödinger Python Scripts. |
Core Concepts |
Learn how to work with structures (the fundamental class in our modules), including reading, writing, querying and modifying them. |
Interacting with Maestro |
Interact with the Workspace and Project Table using Python, and install your own custom scripts as Maestro menu items. |
Working with MD Simulation Data |
The Desmond package contains modules for various operations such as reading, converting, and analyzing trajectories. |
Jaguar |
The Jaguar package has modules to help set up and run quantum-mechanical calculations using Jaguar and to parse the results. |
Enrichment |
The analysis enrichment helps to calculate enrichments based on known actives and the number of decoys in screen. |
Product Specific Modules |
MacroModel and Prime packages help set up and run associated tasks. |
Jobcontrol |
Information and instructions on how to run Jobcontrol (a tool for running tasks asynchronously and, optionally, on different machines) scripts. |
Cookbook |
This cookbook aims to give short, self-contained, runnable code samples to perform common tasks that would be assembled into a larger script. |
Schrödinger Python API |
Links to all the Schrödinger Python modules that can be used for scripting. |
Examples of the Python API in use
See the scripts included with the release at $SCHRODINGER/mmshare-v*/python/common. $SCHRODINGER/mmshare-v*/python/scripts contains code for most of the panels inside of Maestro.
Additional Resources
Knowledge Base
Frequently asked questions with solutions and troubleshooting for technical issues