Using the Schrödinger Python API

This document can be accessed from the Schrödinger website at www.schrodinger.com/pythonapi.

Contents

• Introduction
  • General Python Information
  • Getting Started
  • Upgrading from Python 2 to Python 3
  • Accessing Your Own Modules
  • Setting Up Your Code Editor
• Structures
  • Structure Class Organization
  • Structure I/O
  • Structure Operations
• Interacting with Maestro
  • Basic Concepts
  • Running Scripts from Maestro
  • Adding Your Script to the Maestro Scripts Menu
  • The Maestro Module
  • Interacting with the Project Table
  • Registering Functions to be Called By Maestro
  • Displaying a GUI Within Maestro Using Python
  • Other Maestro Interactions
• Product Specific Modules
  • Desmond
  • Glide
  • Jaguar
  • MacroModel
  • Prime
  • QSite
  • VSW
• Jobcontrol
  • How to launch a job
  • Job Model
• Running code under jobcontrol
  • Ordinary script
  • Add jobcontrol API
  • Register input and output files
  • Using a jobname
  • Maestro Incorporation
  • Using $SCHRODINGER/run -FROM <product>
  • Integration into af2
  • Integration with an Argument Parser
• Other Modules
  • Pipelined Workflows
  • Introduction to JobDJ

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