molecule
There are 905 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)
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.
cloudalchemy/ansible-grafana
Platform for analytics and monitoring
cloudalchemy/ansible-node-exporter
Provision basic metrics exporter for prometheus monitoring tool
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).
HICAI-ZJU/Scientific-LLM-Survey
Scientific Large Language Models: A Survey on Biological & Chemical Domains
lambdacasserole/avogadrio
Worship your favorite molecule by setting it as your wallpaper.
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
atosatto/ansible-dockerswarm
Docker Engine clustering using "Swarm Mode" and Ansible
partridgejiang/Kekule.js
A Javascript cheminformatics toolkit.
MinkaiXu/GeoLDM
Geometric Latent Diffusion Models for 3D Molecule Generation
Acellera/moleculekit
MoleculeKit: Your favorite molecule manipulation kit
lsj2408/Transformer-M
[ICLR 2023] One Transformer Can Understand Both 2D & 3D Molecular Data (official implementation)
mojaie/MolecularGraph.jl
Graph-based molecule modeling toolkit for cheminformatics
robertdebock/ansible-role-bootstrap
Prepare your system to be managed by Ansible.
rdkit/rdkit-js
A powerful cheminformatics and molecule rendering toolbelt for JavaScript, powered by RDKit .
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
chao1224/GraphMVP
Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)
thomas0809/MolScribe
Robust Molecular Structure Recognition with Image-to-Graph Generation
zjunlp/MolGen
[ICLR 2024] Domain-Agnostic Molecular Generation with Chemical Feedback
beautiful-atoms/beautiful-atoms
Python module for drawing and rendering beautiful atoms and molecules using Blender.
tsudalab/ChemTS
Molecule Design using Monte Carlo Tree Search with Neural Rollout
lab-cosmo/chemiscope
An interactive structure/property explorer for materials and molecules
chao1224/ChatDrug
LLM for Drug Editing, ICLR 2024
ansible-community/molecule-vagrant
🚧 Moved to molecule-plugins
cloudalchemy/ansible-alertmanager
Deploy Prometheus Alertmanager service
dj-wasabi/ansible-telegraf
Installing and configuring Telegraf via Ansible for RedHat/Debian/Ubuntu/Windows/Suse.
sleighzy/ansible-kafka
Ansible role for installing and configuring Apache Kafka on RedHat and Debian platforms.