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LillyMol Public Code

C++ 97 32 Updated Aug 14, 2024

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 …

Python 37 10 Updated Feb 6, 2025

Interactive molecule viewer for 2D structures

Python 217 28 Updated Dec 25, 2023

Alchemical mutation scoring map

Python 36 17 Updated Apr 7, 2022

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

Python 2,284 727 Updated Dec 10, 2024

Python interface of cpptraj

Jupyter Notebook 174 38 Updated Jan 19, 2025

Biomolecular simulation trajectory/data analysis.

C++ 140 65 Updated Feb 15, 2025

Parameter/topology editor and molecular simulator

Python 408 153 Updated Oct 30, 2024

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

Jupyter Notebook 1 Updated Jan 21, 2025

Biomolecular simulation trajectory/data analysis.

C++ 1 1 Updated Feb 19, 2025

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

Python 124 59 Updated May 24, 2024
Python 1 Updated Jan 1, 2015
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