psma documentation

psma is an open source Python implementation of the probabilistic surface of molecular activity workflow described in the paper A visual approach for analysis and inference of molecular activity spaces.

This documentation is organised using the Diataxis framework:

• Tutorials teach the workflow step by step.

• How-to guides solve concrete user tasks.

• Explanations describe the model and design choices.

• Reference documents the API, CLI, and file formats.

Tutorials

• Tutorials
  • First CLI Run
  • Plot NCATS-sol

How-To Guides

• How-To Guides
  • Install
  • Run With SMILES
  • Choose Random vs Butina
  • Use Interactive Plots

Explanation

• Explanation
  • PSMA Workflow
  • Similarity Backends
  • Plotting

Reference

• Reference
  • CLI Reference
  • Input Data
  • Output Artifacts
  • API Reference