There are 28 repositories under molecule topic.
Deploy Prometheus monitoring system
Toolbox for molecular animations in Blender, powered by Geometry Nodes.
Python package for graph neural networks in chemistry and biology
Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
Provision basic metrics exporter for prometheus monitoring tool
Platform for analytics and monitoring
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.
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).
Worship your favorite molecule by setting it as your wallpaper.
Docker Engine clustering using "Swarm Mode" and Ansible
A Javascript cheminformatics toolkit.
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
[ICLR 2023] One Transformer Can Understand Both 2D & 3D Molecular Data (official implementation)
MoleculeKit: Your favorite molecule manipulation kit
Prepare your system to be managed by Ansible.
Graph-based molecule modeling toolkit for cheminformatics
Scientific Large Language Models: A Survey on Biological & Chemical Domains
Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)
🚧 Moved to molecule-plugins
Deploy Prometheus Alertmanager service
Installing and configuring Telegraf via Ansible for RedHat/Debian/Ubuntu/Windows/Suse.
A powerful cheminformatics and molecule rendering toolbelt for JavaScript, powered by RDKit .
Python module for drawing and rendering beautiful atoms and molecules using Blender.
Robust Molecular Structure Recognition with Image-to-Graph Generation
An interactive structure/property explorer for materials and molecules
🧪📈 🐍. The purpose of the panel-chemistry project is to make it really easy for you to do DATA ANALYSIS and build powerful DATA AND VIZ APPLICATIONS within the domain of Chemistry using using Python and HoloViz Panel.
Ansible role for installing and configuring Apache Kafka on RedHat and Debian platforms.