An interactive web-based UI app for REINVENT that enables users to generate input files for running REINVENT calculations.

A tool for retrosynthetic planning

A graph-based workflow manager for computational chemistry pipelines

Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparisons of molecules represented by binary fingerprints or real …

Interactive molecule viewer for 2D structures

Alchemical mutation scoring map

Effective Python: Third Edition — Source Code and Errata for the Book

Python interface of cpptraj

Biomolecular simulation trajectory/data analysis.

Parameter/topology editor and molecular simulator

Python API for cpptraj: a data analysis package for biomolecular simulation

Biomolecular simulation trajectory/data analysis.

An open tool implementing some recommended practices for analyzing alchemical free energy calculations