Toolbox for molecular animations in Blender, powered by Geometry Nodes.

Deploy Prometheus monitoring system

Python package for graph neural networks in chemistry and biology

Working with molecular structures in pandas DataFrames

Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)

Web-based molecule sketcher

Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format

[IJCAI 2023 survey track]A curated list of resources for chemical pre-trained models

Molecular Processing Made Easy.

Platform for analytics and monitoring

Provision basic metrics exporter for prometheus monitoring tool

Ansible IDE extension: auto-completion and integrating quality assurance tools like ansible-lint, ansible syntax check, yamllint, molecule and ansible-test.

Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).

Scientific Large Language Models: A Survey on Biological & Chemical Domains

Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.

Worship your favorite molecule by setting it as your wallpaper.

torch-molecule is a deep learning package for molecular discovery, designed with an sklearn-style interface for property prediction, inverse design and representation learning.

[ICLR 2024] Mol-Instructions: A Large-Scale Biomolecular Instruction Dataset for Large Language Models

A Javascript cheminformatics toolkit.

Geometric Latent Diffusion Models for 3D Molecule Generation