Molecule

Deploy Prometheus monitoring system

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

#计算机科学#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

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

Platform for analytics and monitoring

Molecular Processing Made Easy.

Provision basic metrics exporter for prometheus monitoring tool

vscode/vscodium extension for providing Ansible 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

Worship your favorite molecule by setting it as your wallpaper.

#计算机科学#Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.

#自然语言处理#[ICLR 2024] Mol-Instructions: A Large-Scale Biomolecular Instruction Dataset for Large Language Models

Docker Engine clustering using "Swarm Mode" and Ansible

A Javascript cheminformatics toolkit.

Geometric Latent Diffusion Models for 3D Molecule Generation

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