A python script to perform QM/MM calculation.

Runnable

Flexible test automation for Python

fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scientific community willing to develop new scoring functions and…

A Toolbox for Post-Processing Quantum Chemical Wavefunction Data

A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.

Graph Data Science: an abstraction layer in Python for building knowledge graphs, integrated with popular graph libraries – atop Pandas, NetworkX, RAPIDS, RDFlib, pySHACL, PyVis, morph-kgc, pslpyth…

Visual Interactive Analysis of Molecular Dynamics

Python Sorted Container Types: Sorted List, Sorted Dict, and Sorted Set

ruptures: change point detection in Python

Parameter/topology editor and molecular simulator

MDAnalysis is a Python library to analyze molecular dynamics simulations.

The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io

Interaction Fingerprints for protein-ligand complexes and more

Calculation of interatomic interactions in molecular structures

TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data

Dynamic pharmacophore modeling of molecular interactions

Python library for analysis of time series data including dimensionality reduction, clustering, and Markov model estimation

Monitor Memory usage of Python code

Scalene: a high-performance, high-precision CPU, GPU, and memory profiler for Python with AI-powered optimization proposals

Code for enumerating and evaluating numerical methods for Langevin dynamics using near-equilibrium estimates of the KL-divergence. Accompanies https://doi.org/10.3390/e20050318

Fast K-Medoids clustering in Python with FasterPAM

Universal extensible molecular simulation engine

matplotlib: plotting with Python

An all-atom protein structure dataset for machine learning.

Exercise material for the AlgoSB machine learning winter school in Marseille (France) 2021

Open-source keyboard firmware for Atmel AVR and Arm USB families

Optolith Character Manager is a desktop application for The Dark Eye 5th Edition.