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

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)

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

Molecular Processing Made Easy.

Provision basic metrics exporter for prometheus monitoring tool

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

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

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

Docker Engine clustering using "Swarm Mode" and Ansible

Geometric Latent Diffusion Models for 3D Molecule Generation

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

MoleculeKit: Your favorite molecule manipulation kit

Robust Molecular Structure Recognition with Image-to-Graph Generation

[ICLR 2023] One Transformer Can Understand Both 2D & 3D Molecular Data (official implementation)

grafana.grafana Ansible collection provides modules and roles for managing various resources on Grafana Cloud and roles to manage and deploy Grafana Agent and Grafana

Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)

[ICLR 2024] Domain-Agnostic Molecular Generation with Chemical Feedback

Molecule Design using Monte Carlo Tree Search with Neural Rollout