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

Deploy Prometheus monitoring system

Web-based molecule sketcher

Python package for graph neural networks in chemistry and biology

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

Working with molecular structures in pandas DataFrames

Ansible role to apply a security baseline. Systemd edition.

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

Molecular Processing Made Easy.

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

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

Robust Molecular Structure Recognition with Image-to-Graph Generation

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

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

Worship your favorite molecule by setting it as your wallpaper.

Molecode presents molecules as code and enables LLMs to operate and reason on chemistry directly.