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sire

Sire Molecular Simulations Framework

siremol.org

Code for my websites

stoned-selfies

This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discovery (STONED) Algorithm for Molecules using SELFIES

strife

syba

Synthetic Bayesian Classification

tautobase

Contains relevant project files to publicly available tautomer database "Tautobase" for DataWarrior

ties_md

Python package built on OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.

torchdrug

A powerful and flexible machine learning platform for drug discovery

ttclust

clusterize molecular dynamic trajectories (amber, gromacs, charmm, namd, pdb...)

ugm2023

Materials for the 2023 MDAnalysis User Group Meeting

virtual_libraries

Supporting code for the paper «Generative molecular design in low data regimes»

workshopprace2021

Materials for the 2021 PRACE Workshop @ SurfSARA

xyz2mol

Converts an xyz file to an RDKit mol object