Search Results - RepositoryStats

ansible-prometheus cloudalchemy

454

1.1k

mit

31

Deploy Prometheus monitoring system

tox ansible molecule monitoring prometheus metrics-gathering

This repository has been archived (exclude archived)

Created 2017-11-27

607 commits to master branch, last one about a year ago

MolecularNodes BradyAJohnston

89

928

gpl-3.0

19

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

pdb sciart blender protein molecule proteins molecular biochemistry blender-addon visualisation geometry-nodes protein-data-bank protein-structure molecular-dynamics molecular-graphics molecular-modeling structural-biology protein-visualization

Created 2022-04-25

1,764 commits to main branch, last one a day ago

dgl-lifesci awslabs

152

735

apache-2.0

17

Python package for graph neural networks in chemistry and biology

dgl molecule deep-learning bioinformatics drug-discovery cheminformatics graph-neural-networks geometric-deep-learning

Created 2020-04-23

236 commits to master branch, last one about a year ago

biopandas BioPandas

121

717

bsd-3-clause

17

Working with molecular structures in pandas DataFrames

pdb mol2 molecule molecules pdb-files bioinformatics drug-discovery pandas-dataframe protein-structure molecular-structures computational-biology

Created 2015-11-21

360 commits to main branch, last one 4 months ago

thermo CalebBell

117

645

mit

45

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

density physics molecule chemistry viscosity combustion solubility heat-capacity thermodynamics vapor-pressure cheminformatics surface-tension equation-of-state process-simulation chemical-engineering thermal-conductivity mechanical-engineering environmental-engineering

Created 2016-07-01

3,058 commits to master branch, last one a day ago

rmsd charnley

114

504

bsd-2-clause

16

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

pdb xyz rmsd atoms kabsch molecule alignment structure assignment reordering

Created 2013-04-24

297 commits to master branch, last one 21 days ago

ansible-grafana cloudalchemy

307

504

mit

14

Platform for analytics and monitoring

tox ansible grafana molecule analytics monitoring metrics-visualization

This repository has been archived (exclude archived)

Created 2017-11-27

394 commits to master branch, last one about a year ago

awesome-pretrain-on-molecules junxia97

53

502

unknown

19

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

gnns survey awesome molecule finetuning drug-discovery transfer-learning computational-chemistry chemical-language-models self-supervised-learning graph-representation-learning drug-discovery-and-development molecular-representation-learning

Created 2021-12-10

94 commits to main branch, last one about a year ago

ansible-node-exporter cloudalchemy

271

501

mit

18

Provision basic metrics exporter for prometheus monitoring tool

tox ansible metrics molecule collector metrics-gathering prometheus-exporter

This repository has been archived (exclude archived)

Created 2017-11-27

368 commits to master branch, last one about a year ago

datamol datamol-io

51

476

apache-2.0

16

Molecular Processing Made Easy.

rdkit python molecule molecules drug-design drug-discovery cheminformatics medicinal-chemistry

Created 2021-02-23

1,462 commits to main branch, last one 6 months ago

vscode-ansible ansible

92

371

mit

18

vscode/vscodium extension for providing Ansible auto-completion and integrating quality assurance tools like ansible-lint, ansible syntax check, yamllint, molecule and ansible-test.

lsp hack molecule taskfile ansible-lint hacktoberfest vscode-extension ansible-dev-tools ansible-language-server

Created 2020-12-29

1,620 commits to main branch, last one a day ago

GeoDiff MinkaiXu

73

338

mit

6

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

iclr iclr2022 molecule conformation score-matching diffusion-models generative-models computational-biology graph-neural-networks computational-chemistry

Created 2022-02-12

7 commits to main branch, last one about a year ago

avogadrio lambdacasserole

11

297

mit

9

Worship your favorite molecule by setting it as your wallpaper.

api php chemical molecule wallpaper

Created 2017-08-05

154 commits to master branch, last one 4 years ago

ansible-dockerswarm atosatto

148

264

mit

19

Docker Engine clustering using "Swarm Mode" and Ansible

docker ansible molecule swarm-mode docker-swarm

Created 2016-07-04

79 commits to master branch, last one 4 years ago

MolCLR yuyangw

62

256

mit

1

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

pytorch molecule deep-learning pytorch-geometric graph-neural-networks self-supervised-learning

Created 2021-11-03

10 commits to master branch, last one 2 years ago

Mol-Instructions zjunlp

16

256

mit

7

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

llama dataset protein science datasets iclr2024 molecule resource biomedical generation instruction instructions ai-for-science mol-instruction instruction-following large-language-models natural-language-processing

Created 2023-04-12

210 commits to main branch, last one about a month ago

Scientific-LLM-Survey HICAI-ZJU

26

255

unknown

7

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

cell llms text genome survey protein sci-llm molecule multimodal science-research scientific-languages large-language-models

Created 2023-10-12

37 commits to main branch, last one 5 months ago

Kekule.js partridgejiang

62

252

mit

16

A Javascript cheminformatics toolkit.

molecule chemistry javascript cheminformatics

Created 2015-02-01

2,548 commits to master branch, last one a day ago

GeoLDM MinkaiXu

42

213

mit

7

Geometric Latent Diffusion Models for 3D Molecule Generation

molecule icml-2023 drug-discovery diffusion-models molecule-generation deep-generative-model geometric-deep-learning

Created 2023-02-27

3 commits to main branch, last one about a year ago

moleculekit Acellera

37

206

other

12

MoleculeKit: Your favorite molecule manipulation kit

molecule proteins drug-discovery machine-learning molecular-modeling molecular-simulation

Created 2019-03-28

983 commits to main branch, last one 2 days ago

Transformer-M lsj2408

26

205

mit

6

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

molecule transformer graph-transformer molecular-modeling graph-neural-network general-purpose-molecular-model

Created 2022-10-04

19 commits to main branch, last one about a year ago

MolecularGraph.jl mojaie

29

203

mit

11

Graph-based molecule modeling toolkit for cheminformatics

mcs graph julia toolkit molecule chemistry julia-language cheminformatics molecular-modeling

Created 2018-10-01

483 commits to master branch, last one 20 days ago

ansible-role-bootstrap robertdebock

57

202

apache-2.0

10

Prepare your system to be managed by Ansible.

tox sudo python system ansible molecule playbook bootstrap

Created 2017-11-01

1,047 commits to master branch, last one 2 months ago

GraphMVP chao1224

22

176

mit

6

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

graph geometry molecule pretraining self-supervised generative-model contrastive-learning self-supervised-learning

Created 2021-10-06

10 commits to main branch, last one 2 years ago

rdkit-js rdkit

36

162

bsd-3-clause

4

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

npm wasm rdkit react node-js molecule javascript drug-discovery cheminformatics molecule-viewer molecule-visualization

Created 2021-05-18

1,027 commits to master branch, last one about a month ago

MolScribe thomas0809

34

159

mit

8

Robust Molecular Structure Recognition with Image-to-Graph Generation

molecule chemistry deep-learning

Created 2022-11-10

184 commits to main branch, last one 3 months ago

beautiful-atoms beautiful-atoms

26

145

gpl-3.0

3

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

3d ase atoms atomic python blender crystal protein molecule pymatgen rendering ribbon-diagram

Created 2021-10-15

927 commits to main branch, last one 7 months ago

grafana-ansible-collection grafana

91

145

gpl-3.0

15

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

yarn devops python ansible grafana scaling molecule monitoring development ansible-role observability opentelemetry ansible-galaxy ansible-collection infrastructure-as-code opentelemetry-collector

Created 2022-08-01

343 commits to main branch, last one a day ago

ansible-alertmanager cloudalchemy

95

142

mit

6

Deploy Prometheus Alertmanager service

tox ansible alerting molecule prometheus alertmanager prometheus-alertmanager

This repository has been archived (exclude archived)

Created 2017-11-27

301 commits to master branch, last one about a year ago

ChatDrug chao1224

8

142

unknown

3

LLM for Drug Editing, ICLR 2024

llm drug motif chatgpt editing peptide protein chatgpt3 molecule retrieval structure conversation drug-editing drug-discovery small-molecule domain-feedback secondary-structure

Created 2023-05-18

27 commits to main branch, last one 6 months ago