molecule

There are 28 repositories under molecule topic.

cloudalchemy / ansible-prometheus
Deploy Prometheus monitoring system
prometheus ansible metrics-gathering monitoring molecule tox
Language:Jinja 1116
MolecularNodes
BradyAJohnston / MolecularNodes
Toolbox for molecular animations in Blender, powered by Geometry Nodes.
blender biochemistry geometry-nodes protein protein-structure protein-visualization sciart visualisation structural-biology blender-addon protein-data-bank molecule proteins pdb molecular-modeling molecular molecular-graphics molecular-dynamics
Language:Python 1099
awslabs / dgl-lifesci
Python package for graph neural networks in chemistry and biology
bioinformatics cheminformatics deep-learning dgl drug-discovery geometric-deep-learning graph-neural-networks molecule
Language:Python 777
BioPandas / biopandas
Working with molecular structures in pandas DataFrames
molecular-structures pandas-dataframe pdb mol2 protein-structure molecules pdb-files drug-discovery computational-biology bioinformatics molecule
Language:Python 740
CalebBell / thermo
Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
thermodynamics chemistry cheminformatics chemical-engineering mechanical-engineering viscosity density heat-capacity thermal-conductivity surface-tension combustion environmental-engineering solubility vapor-pressure equation-of-state molecule process-simulation physics
Language:Python 706
epam / ketcher
Web-based molecule sketcher
cdx cdxml cheminformatics chemistry cml lifescience molecule molecule-editor nucleotide-sequence nucleotides peptides smarts smiles helm amino-acid-sequence amino-acids fasta idt molfile mdl-molfile
Language:TypeScript 673
charnley / rmsd
Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format
rmsd xyz pdb alignment molecule structure reordering kabsch atoms assignment
Language:Python 551
junxia97 / awesome-pretrain-on-molecules
[IJCAI 2023 survey track]A curated list of resources for chemical pre-trained models
gnns transfer-learning drug-discovery molecule self-supervised-learning survey awesome graph-representation-learning finetuning molecular-representation-learning computational-chemistry drug-discovery-and-development chemical-language-models
533
datamol-io / datamol
Molecular Processing Made Easy.
python molecule rdkit drug-discovery drug-design molecules cheminformatics medicinal-chemistry
Language:Python 515
cloudalchemy / ansible-grafana
Platform for analytics and monitoring
grafana metrics-visualization monitoring analytics ansible molecule tox
Language:Jinja 505
cloudalchemy / ansible-node-exporter
Provision basic metrics exporter for prometheus monitoring tool
collector ansible metrics metrics-gathering molecule tox prometheus-exporter
Language:Python 500
vscode-ansible
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.
vscode-extension ansible-lint molecule ansible-language-server lsp hack hacktoberfest taskfile ansible-dev-tools
Language:TypeScript 442
MinkaiXu / GeoDiff
Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).
molecule graph-neural-networks generative-models conformation iclr iclr2022 diffusion-models score-matching computational-biology computational-chemistry
Language:Python 388
HICAI-ZJU / Scientific-LLM-Survey
Scientific Large Language Models: A Survey on Biological & Chemical Domains
cell genome large-language-models llms molecule multimodal protein sci-llm science-research scientific-languages survey text
336
lambdacasserole / avogadrio
Worship your favorite molecule by setting it as your wallpaper.
molecule wallpaper chemical php api
Language:JavaScript 305
yuyangw / MolCLR
Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.
deep-learning molecule self-supervised-learning graph-neural-networks pytorch pytorch-geometric
Language:Python 300
liugangcode / torch-molecule
torch-molecule is a deep learning package for molecular discovery, designed with an sklearn-style interface for property prediction, inverse design and representation learning.
deep-learning graph-neural-networks inverse-design molecule property-prediction representation-learning
Language:Python 293
zjunlp / Mol-Instructions
[ICLR 2024] Mol-Instructions: A Large-Scale Biomolecular Instruction Dataset for Large Language Models
ai-for-science biomedical dataset instruction-following large-language-models llama molecule natural-language-processing protein science generation mol-instruction datasets instruction instructions resource iclr2024
Language:Python 287
atosatto / ansible-dockerswarm
Docker Engine clustering using "Swarm Mode" and Ansible
ansible docker docker-swarm molecule swarm-mode
Language:Python 264
partridgejiang / Kekule.js
A Javascript cheminformatics toolkit.
cheminformatics molecule chemistry javascript
Language:JavaScript 264
MinkaiXu / GeoLDM
Geometric Latent Diffusion Models for 3D Molecule Generation
deep-generative-model diffusion-models drug-discovery geometric-deep-learning icml-2023 molecule molecule-generation
Language:Python 259
thomas0809 / MolScribe
Robust Molecular Structure Recognition with Image-to-Graph Generation
chemistry deep-learning molecule
Language:Python 241
Acellera / moleculekit
MoleculeKit: Your favorite molecule manipulation kit
molecule machine-learning proteins drug-discovery molecular-modeling molecular-simulation
Language:Python 226
Transformer-M
lsj2408 / Transformer-M
[ICLR 2023] One Transformer Can Understand Both 2D & 3D Molecular Data (official implementation)
transformer general-purpose-molecular-model graph-neural-network graph-transformer molecular-modeling molecule
Language:Python 216
mojaie / MolecularGraph.jl
Graph-based molecule modeling toolkit for cheminformatics
cheminformatics molecular-modeling chemistry toolkit julia julia-language molecule mcs graph
Language:Julia 215
robertdebock / ansible-role-bootstrap
Prepare your system to be managed by Ansible.
ansible bootstrap playbook molecule python sudo system
212
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
ansible grafana infrastructure-as-code ansible-collection monitoring observability ansible-galaxy ansible-role development devops molecule opentelemetry opentelemetry-collector python scaling yarn
Language:Python 210
rdkit / rdkit-js
A powerful cheminformatics and molecule rendering toolbelt for JavaScript, powered by RDKit .
cheminformatics rdkit javascript wasm react npm node-js molecule molecule-viewer molecule-visualization drug-discovery
Language:Dockerfile 210
chao1224 / GraphMVP
Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)
contrastive-learning generative-model geometry graph pretraining molecule self-supervised self-supervised-learning
Language:Python 202
zjunlp / MolGen
[ICLR 2024] Domain-Agnostic Molecular Generation with Chemical Feedback
language-model molecular-generation pre-trained-language-models pre-trained-model molgen molecule molecular-optimization selfies targeted-molecular-generation pre-training generation multitask huggingface pytorch iclr2024
Language:Python 180
beautiful-atoms / beautiful-atoms
Python module for drawing and rendering beautiful atoms and molecules using Blender.
blender rendering molecule atoms 3d ase pymatgen atomic crystal python protein ribbon-diagram
Language:Python 179
tsudalab / ChemTS
Molecule Design using Monte Carlo Tree Search with Neural Rollout
molecule
Language:Python 168
lab-cosmo / chemiscope
An interactive structure/property explorer for materials and molecules
hacktoberfest materials-science molecule visualization web
Language:TypeScript 157
chao1224 / ChatDrug
LLM for Drug Editing, ICLR 2024
chatgpt conversation drug drug-discovery editing molecule motif peptide protein retrieval secondary-structure small-molecule structure domain-feedback drug-editing chatgpt3 llm
Language:Python 153
molecule-vagrant
ansible-community / molecule-vagrant
🚧 Moved to molecule-plugins
molecule molecule-driver ansible vagrant hashicorp hacktoberfest
Language:Python 144
dj-wasabi / ansible-telegraf
Installing and configuring Telegraf via Ansible for RedHat/Debian/Ubuntu/Windows/Suse.
telegraf metrics influxdb molecule ansible tsdb
Language:Jinja 141

molecule

cloudalchemy / ansible-prometheus

BradyAJohnston / MolecularNodes

awslabs / dgl-lifesci

BioPandas / biopandas

CalebBell / thermo

epam / ketcher

charnley / rmsd

junxia97 / awesome-pretrain-on-molecules

datamol-io / datamol

cloudalchemy / ansible-grafana

cloudalchemy / ansible-node-exporter

ansible / vscode-ansible

MinkaiXu / GeoDiff

HICAI-ZJU / Scientific-LLM-Survey

lambdacasserole / avogadrio

yuyangw / MolCLR

liugangcode / torch-molecule

zjunlp / Mol-Instructions

atosatto / ansible-dockerswarm

partridgejiang / Kekule.js

MinkaiXu / GeoLDM

thomas0809 / MolScribe

Acellera / moleculekit

lsj2408 / Transformer-M

mojaie / MolecularGraph.jl

robertdebock / ansible-role-bootstrap

grafana / grafana-ansible-collection

rdkit / rdkit-js

chao1224 / GraphMVP

zjunlp / MolGen

beautiful-atoms / beautiful-atoms

tsudalab / ChemTS

lab-cosmo / chemiscope

chao1224 / ChatDrug

ansible-community / molecule-vagrant

dj-wasabi / ansible-telegraf