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biogpt

bme

Integrating Molecular Simulation and Experimental Data

chem101.6

chemprop

Message Passing Neural Networks for Molecule Property Prediction

deepchem

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

exmol

Explainer for black box models that predict molecule properties

homebrew-rnatools

formulas for RNA informatics tools

ifeature

IFeature Tools

langchain

⚡ Building applications with LLMs through composability ⚡

md-stateinterpreter

mdtraj

An open library for the analysis of molecular dynamics trajectories

mdvoxelsegmentation

A voxel based approach for dynamic cluster analysis of molecular dynamics trajectories.

multiplecomparisons

nanogpt

The simplest, fastest repository for training/finetuning medium-sized GPTs.

nglview

Jupyter widget to interactively view molecular structures and trajectories

remd_analysis

A repository for the development of data analysis tools for replica exchange molecular dynamics (REMD) simulations

repair

rf_diffusion_all_atom

Public RFDiffusionAA repo

rnapolis-py

A Python library containing RNA-related bioinformatics functions and classes.

robin

An analysis of a new experimentally-derived nucleic acid binding chemical library

speechrec

ttclust

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