Stars
Cloud-based molecular simulations for everyone
The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at https://open-forcefield-toolkit.readthedocs.io
Computation of the drug-target relative residence times from RAMD simulations
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
MDANCE is a flexible n-ary clustering package for all applications.
protein conformational spaces meet machine learning
Python program for modelling and simulating polymers.
MDPath - A tool for calculating allosteric communication pathways in proteins by analyzing the mutual information of residue dihedral angle movements throughout an MD simulation.
All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.
CHARMM and AMBER forcefields for OpenMM (with small molecule support)
2D small molecule visualization for MDAnalysis
Transformer based SMILES to IUPAC Translator
Interaction Fingerprints for protein-ligand complexes and more
Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium
The repository contains the network and the related scripts for encoder-decoder based Chemical Image Recognition
MDAnalysis is a Python library to analyze molecular dynamics simulations.
A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes
Structure-informed machine learning for kinase modeling
Dynamic pharmacophore modeling of molecular interactions