molecule | Topic | Ecosyste.ms: Repos

Topic: "molecule"

cloudalchemy/ansible-prometheus 📦

Deploy Prometheus monitoring system

Language: Jinja - Size: 550 KB - Last synced at: 5 months ago - Pushed at: about 2 years ago - Stars: 1,112 - Forks: 454

BradyAJohnston/MolecularNodes

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

Language: Python - Size: 913 MB - Last synced at: 5 days ago - Pushed at: 5 days ago - Stars: 1,021 - Forks: 99

awslabs/dgl-lifesci

Python package for graph neural networks in chemistry and biology

Language: Python - Size: 963 KB - Last synced at: 13 days ago - Pushed at: over 1 year ago - Stars: 752 - Forks: 160

BioPandas/biopandas

Working with molecular structures in pandas DataFrames

Language: Python - Size: 22.3 MB - Last synced at: 10 days ago - Pushed at: 10 months ago - Stars: 728 - Forks: 120

CalebBell/thermo

Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)

Language: Python - Size: 44.1 MB - Last synced at: 6 days ago - Pushed at: 3 months ago - Stars: 679 - Forks: 119

charnley/rmsd

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

Language: Python - Size: 568 KB - Last synced at: 6 days ago - Pushed at: 5 months ago - Stars: 533 - Forks: 121

junxia97/awesome-pretrain-on-molecules

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

Size: 565 KB - Last synced at: 30 days ago - Pushed at: almost 2 years ago - Stars: 522 - Forks: 54

cloudalchemy/ansible-grafana 📦

Platform for analytics and monitoring

Language: Jinja - Size: 408 KB - Last synced at: 4 months ago - Pushed at: about 2 years ago - Stars: 503 - Forks: 308

cloudalchemy/ansible-node-exporter 📦

Provision basic metrics exporter for prometheus monitoring tool

Language: Python - Size: 327 KB - Last synced at: 5 months ago - Pushed at: about 2 years ago - Stars: 500 - Forks: 271

datamol-io/datamol

Molecular Processing Made Easy.

Language: Python - Size: 114 MB - Last synced at: 19 days ago - Pushed at: 12 months ago - Stars: 492 - Forks: 54

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.

Language: TypeScript - Size: 42.2 MB - Last synced at: about 8 hours ago - Pushed at: about 9 hours ago - Stars: 418 - Forks: 105

MinkaiXu/GeoDiff

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

Language: Python - Size: 2.19 MB - Last synced at: 9 days ago - Pushed at: about 2 years ago - Stars: 359 - Forks: 79

HICAI-ZJU/Scientific-LLM-Survey

Scientific Large Language Models: A Survey on Biological & Chemical Domains

Size: 550 KB - Last synced at: 12 days ago - Pushed at: 29 days ago - Stars: 309 - Forks: 30

lambdacasserole/avogadrio

Worship your favorite molecule by setting it as your wallpaper.

Language: JavaScript - Size: 844 KB - Last synced at: 15 days ago - Pushed at: over 2 years ago - Stars: 301 - Forks: 12

zjunlp/Mol-Instructions

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

Language: Python - Size: 16.5 MB - Last synced at: 2 days ago - Pushed at: 7 months ago - Stars: 275 - Forks: 15

yuyangw/MolCLR

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

Language: Python - Size: 13.5 MB - Last synced at: about 2 months ago - Pushed at: over 1 year ago - Stars: 274 - Forks: 64

atosatto/ansible-dockerswarm

Docker Engine clustering using "Swarm Mode" and Ansible

Language: Python - Size: 116 KB - Last synced at: 9 days ago - Pushed at: about 3 years ago - Stars: 265 - Forks: 148

partridgejiang/Kekule.js

A Javascript cheminformatics toolkit.

Language: JavaScript - Size: 111 MB - Last synced at: 12 days ago - Pushed at: 3 months ago - Stars: 256 - Forks: 66

MinkaiXu/GeoLDM

Geometric Latent Diffusion Models for 3D Molecule Generation

Language: Python - Size: 22.7 MB - Last synced at: about 2 months ago - Pushed at: almost 2 years ago - Stars: 244 - Forks: 45

Acellera/moleculekit

MoleculeKit: Your favorite molecule manipulation kit

Language: Python - Size: 113 MB - Last synced at: 1 day ago - Pushed at: 1 day ago - Stars: 220 - Forks: 37

mojaie/MolecularGraph.jl

Graph-based molecule modeling toolkit for cheminformatics

Language: Julia - Size: 4.75 MB - Last synced at: 4 days ago - Pushed at: 4 days ago - Stars: 210 - Forks: 28

robertdebock/ansible-role-bootstrap

Prepare your system to be managed by Ansible.

Size: 636 KB - Last synced at: 11 days ago - Pushed at: 3 months ago - Stars: 209 - Forks: 56

lsj2408/Transformer-M

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

Language: Python - Size: 5.45 MB - Last synced at: 23 days ago - Pushed at: about 2 years ago - Stars: 209 - Forks: 26

thomas0809/MolScribe

Robust Molecular Structure Recognition with Image-to-Graph Generation

Language: Python - Size: 69.9 MB - Last synced at: 12 days ago - Pushed at: 5 months ago - Stars: 201 - Forks: 43

chao1224/GraphMVP

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

Language: Python - Size: 608 KB - Last synced at: 25 days ago - Pushed at: over 2 years ago - Stars: 189 - Forks: 23

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

Language: Python - Size: 8.1 MB - Last synced at: 4 days ago - Pushed at: 4 days ago - Stars: 187 - Forks: 120

rdkit/rdkit-js

A powerful cheminformatics and molecule rendering toolbelt for JavaScript, powered by RDKit .

Language: Dockerfile - Size: 14.1 MB - Last synced at: 12 days ago - Pushed at: 19 days ago - Stars: 187 - Forks: 37

zjunlp/MolGen

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

Language: Python - Size: 16.4 MB - Last synced at: 10 days ago - Pushed at: 6 months ago - Stars: 162 - Forks: 14

tsudalab/ChemTS

Molecule Design using Monte Carlo Tree Search with Neural Rollout

Language: Python - Size: 49 MB - Last synced at: about 2 months ago - Pushed at: over 6 years ago - Stars: 161 - Forks: 52

beautiful-atoms/beautiful-atoms

Python module for drawing and rendering beautiful atoms and molecules using Blender.

Language: Python - Size: 12.6 MB - Last synced at: 11 days ago - Pushed at: 4 months ago - Stars: 160 - Forks: 28

chao1224/ChatDrug

LLM for Drug Editing, ICLR 2024

Language: Python - Size: 4.48 MB - Last synced at: 25 days ago - Pushed at: about 1 year ago - Stars: 149 - Forks: 7

lab-cosmo/chemiscope

An interactive structure/property explorer for materials and molecules

Language: TypeScript - Size: 39.4 MB - Last synced at: 3 days ago - Pushed at: 8 days ago - Stars: 145 - Forks: 40

ansible-community/molecule-vagrant 📦

🚧 Moved to molecule-plugins

Language: Python - Size: 217 KB - Last synced at: 1 day ago - Pushed at: over 2 years ago - Stars: 143 - Forks: 25

cloudalchemy/ansible-alertmanager 📦

Deploy Prometheus Alertmanager service

Language: Jinja - Size: 260 KB - Last synced at: 5 months ago - Pushed at: about 2 years ago - Stars: 141 - Forks: 95

dj-wasabi/ansible-telegraf

Installing and configuring Telegraf via Ansible for RedHat/Debian/Ubuntu/Windows/Suse.

Language: Jinja - Size: 329 KB - Last synced at: 12 days ago - Pushed at: 4 months ago - Stars: 138 - Forks: 117

sleighzy/ansible-kafka

Ansible role for installing and configuring Apache Kafka on RedHat and Debian platforms.

Language: Jinja - Size: 93.8 KB - Last synced at: 18 days ago - Pushed at: 7 months ago - Stars: 133 - Forks: 88

aamini/chemprop

Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual screening.

Language: Python - Size: 279 MB - Last synced at: about 2 months ago - Pushed at: almost 4 years ago - Stars: 121 - Forks: 15

🧪📈 🐍. 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.

Language: Python - Size: 44.7 MB - Last synced at: 15 days ago - Pushed at: over 1 year ago - Stars: 119 - Forks: 17

molstar/VSCoding-Sequence

VSCode Extension for interactively visualising protein structure data in the editor

Language: TypeScript - Size: 99.5 MB - Last synced at: 9 days ago - Pushed at: 6 months ago - Stars: 108 - Forks: 10

GLambard/Molecules_Dataset_Collection

Collection of data sets of molecules for a validation of properties inference

Size: 63.1 MB - Last synced at: about 3 hours ago - Pushed at: almost 7 years ago - Stars: 105 - Forks: 30

jonashackt/molecule-ansible-docker-aws

Example project showing how to test Ansible roles with Molecule using Testinfra and a multiscenario approach with Docker, Vagrant & AWS EC2 as infrastructure providers

Language: Python - Size: 5.64 MB - Last synced at: 4 days ago - Pushed at: 4 days ago - Stars: 89 - Forks: 11

OSU-NLP-Group/LLM4Chem

Official code repo for the paper "LlaSMol: Advancing Large Language Models for Chemistry with a Large-Scale, Comprehensive, High-Quality Instruction Tuning Dataset"

Language: Python - Size: 130 MB - Last synced at: 15 days ago - Pushed at: 7 months ago - Stars: 87 - Forks: 12

zotko/xyz2graph

Convert an xyz file into a molecular graph and create a 3D visualisation of the graph.

Language: Python - Size: 7.62 MB - Last synced at: 10 days ago - Pushed at: 19 days ago - Stars: 86 - Forks: 22

DeepGraphLearning/DiffPack

Implementation of DiffPack: A Torsional Diffusion Model for Autoregressive Protein Side-Chain Packing

Language: Python - Size: 10.4 MB - Last synced at: about 2 months ago - Pushed at: over 1 year ago - Stars: 84 - Forks: 7

sleighzy/ansible-zookeeper

Ansible role for installing and configuring Apache ZooKeeper

Language: YAML - Size: 98.6 KB - Last synced at: 6 days ago - Pushed at: 7 months ago - Stars: 83 - Forks: 70

gersteinlab/GenAI4Drug

Size: 2.19 MB - Last synced at: 15 days ago - Pushed at: 6 months ago - Stars: 82 - Forks: 6

aksub99/MolDQN-pytorch

A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".

Language: Python - Size: 3.05 MB - Last synced at: about 2 months ago - Pushed at: about 2 years ago - Stars: 78 - Forks: 26

geerlingguy/molecule-playbook-testing

This is an example from the Ansible 101 livestream

Size: 14.6 KB - Last synced at: about 2 months ago - Pushed at: almost 3 years ago - Stars: 75 - Forks: 39

geerlingguy/docker-ubuntu2204-ansible

Ubuntu 22.04 LTS (Jammy Jellyfish) Docker container for Ansible playbook and role testing.

Language: Dockerfile - Size: 3.91 KB - Last synced at: 15 days ago - Pushed at: 4 months ago - Stars: 72 - Forks: 17

robertdebock/ansible-role-fail2ban

Install and configure fail2ban on your system.

Size: 277 KB - Last synced at: 9 days ago - Pushed at: 3 months ago - Stars: 71 - Forks: 29

Autodesk/molecule-3d-for-react

3D molecular visualization React component using 3Dmol.js

Language: JavaScript - Size: 3.03 MB - Last synced at: 13 days ago - Pushed at: over 3 years ago - Stars: 66 - Forks: 25

robertdebock/ansible-role-dns

Install and configure dns on your system.

Language: Jinja - Size: 379 KB - Last synced at: 9 days ago - Pushed at: 3 months ago - Stars: 65 - Forks: 22

mcellteam/cellblender

Create, Simulate, Visualize, and Analyze Realistic 3D Cell Models

Language: Python - Size: 30.4 MB - Last synced at: 16 days ago - Pushed at: about 1 month ago - Stars: 64 - Forks: 14

lmdu/dockey

an integrated tool for molecular docking and virtual screening

Language: Python - Size: 23.9 MB - Last synced at: 28 days ago - Pushed at: 9 months ago - Stars: 62 - Forks: 12

cloudalchemy/ansible-blackbox-exporter 📦

Blackbox prober exporter

Language: Python - Size: 159 KB - Last synced at: 5 months ago - Pushed at: about 2 years ago - Stars: 58 - Forks: 49

ansible/tox-ansible

The tox-ansible plugin dynamically creates a full matrix of python interpreter and ansible-core version environments for running integration, sanity, and unit for an ansible collection both locally and in a Github action. tox virtual environments are leveraged for collection building, collection installation, dependency installation, and testing.

Language: Python - Size: 627 KB - Last synced at: 1 day ago - Pushed at: 2 days ago - Stars: 57 - Forks: 20

aromanro/HartreeFock

A program implementing the Hartree–Fock (also post-HF: MP2, CCSD(T), CIS and TDHF/RPA)/self-consistent field method (also DIIS) with Gaussian orbitals

Language: C++ - Size: 718 KB - Last synced at: about 1 month ago - Pushed at: 10 months ago - Stars: 57 - Forks: 17

gofrolist/molecule-action

GitHub Action for running molecule as part of your workflows!

Language: Smarty - Size: 1.33 MB - Last synced at: 9 days ago - Pushed at: 9 days ago - Stars: 56 - Forks: 23

gantsign/development-environment

A development environment for Java, Python and Node.js built using Vagrant

Language: Shell - Size: 5.82 MB - Last synced at: about 2 months ago - Pushed at: 10 months ago - Stars: 56 - Forks: 30

Chem4Word/Version3

Version 3 of Chem4Word - A Chemistry Add-In for Microsoft Word

Language: C# - Size: 9.06 MB - Last synced at: about 2 months ago - Pushed at: 6 months ago - Stars: 52 - Forks: 14

robertdebock/ansible-role-logrotate

Install and configure logrotate on your system.

Language: Jinja - Size: 231 KB - Last synced at: 15 days ago - Pushed at: 3 months ago - Stars: 51 - Forks: 22

ansible-community/molecule-ec2 📦

🚧 Migrated inside molecule-plugins

Language: Python - Size: 54.7 KB - Last synced at: about 1 month ago - Pushed at: over 2 years ago - Stars: 51 - Forks: 29

MinkaiXu/ConfVAE-ICML21

An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)

Language: Python - Size: 381 KB - Last synced at: about 2 months ago - Pushed at: almost 4 years ago - Stars: 51 - Forks: 15

robertdebock/ansible-role-update

Install updates on your system.

Size: 347 KB - Last synced at: 9 days ago - Pushed at: 3 months ago - Stars: 50 - Forks: 20

makeitworkpress/wp-components

A library of the most common WordPress components, useful for theme and plugin development.

Language: PHP - Size: 4.05 MB - Last synced at: about 2 months ago - Pushed at: 11 months ago - Stars: 50 - Forks: 4

robertdebock/ansible-role-openvpn

Install and configure openvpn server or client on your system.

Language: Jinja - Size: 248 KB - Last synced at: 9 days ago - Pushed at: 3 months ago - Stars: 49 - Forks: 17

pasqal-io/quantum-evolution-kernel

A Graph Machine Learning library using Quantum Computing

Language: Python - Size: 4.14 MB - Last synced at: 15 days ago - Pushed at: 21 days ago - Stars: 48 - Forks: 6

robertdebock/ansible-role-tomcat

Install and configure tomcat on your system.

Language: Jinja - Size: 26.4 MB - Last synced at: 9 days ago - Pushed at: 3 months ago - Stars: 46 - Forks: 60

chao1224/GeoSSL

GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1dvR)

Language: Python - Size: 731 KB - Last synced at: about 2 months ago - Pushed at: almost 2 years ago - Stars: 46 - Forks: 2

MinkaiXu/CGCF-ConfGen

:test_tube: Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)

Language: Python - Size: 1.43 MB - Last synced at: about 2 months ago - Pushed at: almost 4 years ago - Stars: 46 - Forks: 16

keiserlab/keras-neural-graph-fingerprint

Keras implementation of Neural Graph Fingerprints as proposed by Duvenaud et al., 2015

Language: Python - Size: 3.05 MB - Last synced at: about 2 months ago - Pushed at: over 6 years ago - Stars: 46 - Forks: 22

dylanwal/chemistry_drawer

Draw molecules with plotly!

Language: Python - Size: 1.61 MB - Last synced at: 22 days ago - Pushed at: 2 months ago - Stars: 44 - Forks: 4

robertdebock/ansible-role-users

The purpose of this role is to add users and groups on your system.

Language: Jinja - Size: 351 KB - Last synced at: 9 days ago - Pushed at: 3 months ago - Stars: 44 - Forks: 26

uoi-io/ansible-haproxy

Ansible HAproxy role for Unified OpenStack Installer and others.

Language: Jinja - Size: 175 KB - Last synced at: 9 days ago - Pushed at: 3 months ago - Stars: 44 - Forks: 53

GRAPH-0/JODO

Learning Joint 2D & 3D Diffusion Models for Complete Molecule Generation

Language: Python - Size: 21.3 MB - Last synced at: about 2 months ago - Pushed at: over 1 year ago - Stars: 44 - Forks: 8

molgw/molgw

Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters

Language: Fortran - Size: 12.1 MB - Last synced at: 15 days ago - Pushed at: 3 months ago - Stars: 42 - Forks: 26

webcyou/apbcss

APB CSS - Atomic Parts Base CSS -

Language: JavaScript - Size: 4.13 MB - Last synced at: about 2 months ago - Pushed at: over 4 years ago - Stars: 41 - Forks: 6

robertdebock/ansible-role-vault

Install Hashicorp Vault, either a package or a binary.

Language: HCL - Size: 239 KB - Last synced at: 9 days ago - Pushed at: 3 months ago - Stars: 39 - Forks: 15

chao1224/n_gram_graph

N-Gram Graph: Simple Unsupervised Representation for Graphs, NeurIPS'19 (https://arxiv.org/abs/1806.09206)

Language: Python - Size: 183 KB - Last synced at: about 2 months ago - Pushed at: about 4 years ago - Stars: 39 - Forks: 8

robertdebock/ansible-role-rsyslog

Install and configure rsyslog on your system.

Language: Jinja - Size: 319 KB - Last synced at: 15 days ago - Pushed at: 3 months ago - Stars: 38 - Forks: 42

Molecule-JS/MoleculeJS 📦

A library for creating fast and reactive Custom Elements

Language: TypeScript - Size: 1.22 MB - Last synced at: 2 days ago - Pushed at: about 5 years ago - Stars: 38 - Forks: 3