Official repository for the Boltz biomolecular interaction models
- binding-prediction
- drug-discovery
- protein-structure
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Public development project of the LAMMPS MD software package
- molecular-dynamics
- lammps
- simulation
- kokkos
Chai-1, SOTA model for biomolecular structure prediction
Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking
- diffusion-models
- docking
- binding
- computational-biology
Biological foundation modeling from molecular to genome scale
A curated list of Python packages related to chemistry
- chemistry
- quantum-chemistry
- python-chemistry
- molecular-dynamics
Official Repository for the Uni-Mol Series Methods
- molecular-modeling
- pre-trained-model
- pretraining
- deep-learning
WebGL accelerated JavaScript molecular graphics library
- molecular-graphics
- molecular-modeling
- computational-biology
- computational-chemistry
Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models
- machine-learning
- generative-models
- drug-discovery
- benchmark
Public/backup repository of the GROMACS molecular simulation toolkit. Please do not mine the metadata blindly; we use https://gitlab.com/gromacs/gromacs for code review and issue tracking.
An open library for the analysis of molecular dynamics trajectories
- molecular-dynamics
- python
- mdtraj
- rmsd
A Go package for engineering organisms.
- synthetic-biology
- synbio
- genetic-engineering
- molecular-biology
Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)
Molecular Processing Made Easy.
- python
- molecule
- rdkit
- drug-discovery
a molecular descriptor calculator
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
- cookiecutter
- python-packages
- molecular-sciences
- conda-environment
The repository host gives no description.
This is a Pytorch implementation of the paper: Self-Supervised Graph Transformer on Large-Scale Molecular Data
Deep Reinforcement Learning for de-novo Drug Design
- deeplearning
- reinforcement-learning
- cheminformatics
- molecular-modeling
Open Frontier Biomolecular Intelligence
MolTrans: Molecular Interaction Transformer for Drug Target Interaction Prediction (Bioinformatics)
Graph-based molecule modeling toolkit for cheminformatics
- cheminformatics
- molecular-modeling
- chemistry
- toolkit
A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discovery.
We would like to maintain a list of resources which aim to solve molecular docking and other closely related tasks.
- ai-aided-drug-discovery
- awesome
- drug-discovery
- molecular-docking