molecule
There are 877 repositories under molecule topic.
cloudalchemy/ansible-prometheus
Deploy Prometheus monitoring system
BradyAJohnston/MolecularNodes
Toolbox for molecular animations in Blender, powered by Geometry Nodes.
awslabs/dgl-lifesci
Python package for graph neural networks in chemistry and biology
BioPandas/biopandas
Working with molecular structures in pandas DataFrames
CalebBell/thermo
Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
cloudalchemy/ansible-grafana
Platform for analytics and monitoring
cloudalchemy/ansible-node-exporter
Provision basic metrics exporter for prometheus monitoring tool
charnley/rmsd
Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format
junxia97/awesome-pretrain-on-molecules
[IJCAI 2023 survey track]A curated list of resources for chemical pre-trained models
datamol-io/datamol
Molecular Processing Made Easy.
ansible/vscode-ansible
vscode/vscodium extension for providing Ansible auto-completion and integrating quality assurance tools like ansible-lint, ansible syntax check, yamllint, molecule and ansible-test.
MinkaiXu/GeoDiff
Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).
lambdacasserole/avogadrio
Worship your favorite molecule by setting it as your wallpaper.
atosatto/ansible-dockerswarm
Docker Engine clustering using "Swarm Mode" and Ansible
partridgejiang/Kekule.js
A Javascript cheminformatics toolkit.
yuyangw/MolCLR
Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.
zjunlp/Mol-Instructions
[ICLR 2024] Mol-Instructions: A Large-Scale Biomolecular Instruction Dataset for Large Language Models
HICAI-ZJU/Scientific-LLM-Survey
Scientific Large Language Models: A Survey on Biological & Chemical Domains
Acellera/moleculekit
MoleculeKit: Your favorite molecule manipulation kit
lsj2408/Transformer-M
[ICLR 2023] One Transformer Can Understand Both 2D & 3D Molecular Data (official implementation)
robertdebock/ansible-role-bootstrap
Prepare your system to be managed by Ansible.
MinkaiXu/GeoLDM
Geometric Latent Diffusion Models for 3D Molecule Generation
mojaie/MolecularGraph.jl
Graph-based molecule modeling toolkit for cheminformatics
chao1224/GraphMVP
Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)
tsudalab/ChemTS
Molecule Design using Monte Carlo Tree Search with Neural Rollout
ansible-community/molecule-vagrant
🚧 Moved to molecule-plugins
rdkit/rdkit-js
A powerful cheminformatics and molecule rendering toolbelt for JavaScript, powered by RDKit .
cloudalchemy/ansible-alertmanager
Deploy Prometheus Alertmanager service
thomas0809/MolScribe
Robust Molecular Structure Recognition with Image-to-Graph Generation
beautiful-atoms/beautiful-atoms
Python module for drawing and rendering beautiful atoms and molecules using Blender.
chao1224/ChatDrug
LLM for Drug Editing, ICLR 2024
dj-wasabi/ansible-telegraf
Installing and configuring Telegraf via Ansible for RedHat/Debian/Ubuntu/Windows/Suse.
grafana/grafana-ansible-collection
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
lab-cosmo/chemiscope
An interactive structure/property explorer for materials and molecules
zjunlp/MolGen
[ICLR 2024] Domain-Agnostic Molecular Generation with Chemical Feedback
awesome-panel/panel-chemistry
🧪📈 🐍. 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.