Data

Tools

Indexes

Applications

Experiments

Open Source Science

mols2grid

Interactive molecule viewer for 2D structures

https://github.com/cbouy/mols2grid

Science Score: 54.0%

This score indicates how likely this project is to be science-related based on various indicators:

  • ✓
    CITATION.cff file
    Found CITATION.cff file
  • ✓
    codemeta.json file
    Found codemeta.json file
  • ✓
    .zenodo.json file
    Found .zenodo.json file
  • ○
    DOI references
  • ○
    Academic publication links
  • ✓
    Committers with academic emails
    1 of 6 committers (16.7%) from academic institutions
  • ○
    Institutional organization owner
  • ○
    JOSS paper metadata
  • ○
    Scientific vocabulary similarity
    Low similarity (9.0%) to scientific vocabulary

Keywords

cheminformatics jupyter molecule-viewer python rdkit visualization
Last synced: 4 months ago · JSON representation ·

Repository

Interactive molecule viewer for 2D structures

Basic Info
Statistics
  • Stars: 223
  • Watchers: 6
  • Forks: 31
  • Open Issues: 11
  • Releases: 15
Topics
cheminformatics jupyter molecule-viewer python rdkit visualization
Created almost 5 years ago · Last pushed 5 months ago
Metadata Files
Readme Changelog License Citation

README.md

mols2grid logo mols2grid

Pypi version Conda version

Tests status Build status Documentation Status Code coverage

Powered by RDKit Knime Hub

mols2grid is an interactive molecule viewer for 2D structures, based on RDKit.

Demo image

Documentation

Installation, basic usage, links to resources...etc.

Notebooks

Showcases examples of most features, with links to run the notebooks on Google Colab

API Reference

The manual, in all its glory

Discussions

Feature requests or questions on how to use should be posted here

Issues

Bug tracker 🐞

Owner

  • Name: Cédric Bouysset
  • Login: cbouy
  • Kind: user
  • Location: Oxford
  • Company: Exscientia

PhD 👨‍🔬 Chemoinformatics, Molecular Modeling & Machine Learning

Citation (CITATION.cff) 

# This CITATION.cff file was generated with cffinit.
# Visit https://bit.ly/cffinit to generate yours today!

cff-version: 1.2.0
title: mols2grid - Interactive molecule viewer for 2D structures
message: Please cite this software using these metadata.
type: software
authors:
  - given-names: Cédric
    family-names: Bouysset
    orcid: 'https://orcid.org/0000-0002-7814-8158'
doi: 10.5281/zenodo.6591473
license: Apache-2.0
repository-code: https://github.com/cbouy/mols2grid
date-released: "2021-03-23"

GitHub Events

Total
  • Issues event: 9
  • Watch event: 16
  • Issue comment event: 8
  • Push event: 8
  • Pull request event: 2
  • Fork event: 7
  • Create event: 2
Last Year
  • Issues event: 9
  • Watch event: 16
  • Issue comment event: 8
  • Push event: 8
  • Pull request event: 2
  • Fork event: 7
  • Create event: 2

Committers

Last synced: 7 months ago

All Time
  • Total Commits: 252
  • Total Committers: 6
  • Avg Commits per committer: 42.0
  • Development Distribution Score (DDS): 0.262
Past Year
  • Commits: 0
  • Committers: 0
  • Avg Commits per committer: 0.0
  • Development Distribution Score (DDS): 0.0
Top Committers
Name Email Commits
Cédric Bouysset b****c@g****m 186
Cédric Bouysset c****t@u****r 39
Moenen Erbuer m****n@a****o 21
Moenen Erbuer m****n@s****m 3
fredrikw f****k@w****u 2
Justin Chavez j****1@u****u 1
Committer Domains (Top 20 + Academic)
umbc.edu: 1 wallner.nu: 1 shapish.com: 1 arthur.io: 1 unice.fr: 1

Issues and Pull Requests

Last synced: 4 months ago

All Time
  • Total issues: 40
  • Total pull requests: 20
  • Average time to close issues: about 2 months
  • Average time to close pull requests: 20 days
  • Total issue authors: 22
  • Total pull request authors: 6
  • Average comments per issue: 2.55
  • Average comments per pull request: 1.55
  • Merged pull requests: 15
  • Bot issues: 0
  • Bot pull requests: 0
Past Year
  • Issues: 4
  • Pull requests: 2
  • Average time to close issues: about 8 hours
  • Average time to close pull requests: about 23 hours
  • Issue authors: 3
  • Pull request authors: 2
  • Average comments per issue: 2.0
  • Average comments per pull request: 1.0
  • Merged pull requests: 1
  • Bot issues: 0
  • Bot pull requests: 0
View more stats
Top Authors
Issue Authors
  • cbouy (10)
  • slochower (3)
  • UnixJunkie (3)
  • jhjensen2 (3)
  • ale94mleon (2)
  • adelenelai (2)
  • prcurran (1)
  • aishenri (1)
  • cedenoruel (1)
  • eereenah-fast (1)
  • hadim (1)
  • RMeli (1)
  • freewind2213 (1)
  • aarontj73 (1)
  • LiuCMU (1)
Pull Request Authors
  • cbouy (13)
  • themoenen (2)
  • fredrikw (2)
  • JustinChavez (1)
  • nithishbn (1)
Top Labels
Issue Labels
enhancement (8) bug (4) search (2) rendering (2) question (2)
Pull Request Labels

Dependencies

.github/workflows/build.yml actions
  • actions/cache v3 composite
  • actions/checkout v2 composite
  • actions/github-script v3 composite
  • actions/setup-node v1 composite
  • actions/setup-python v2 composite
.github/workflows/ci.yml actions
  • actions/cache v3 composite
  • actions/checkout v2 composite
  • actions/setup-node v1 composite
  • browser-actions/setup-firefox latest composite
  • browser-actions/setup-geckodriver latest composite
  • codecov/codecov-action v3 composite
  • conda-incubator/setup-miniconda v2 composite
  • nick-invision/retry v2 composite
package.json npm
  • @babel/core ^7.5.0 development
  • @babel/preset-env ^7.5.0 development
  • @jupyterlab/builder ^3.0.0 development
  • @lumino/application ^1.6.0 development
  • @lumino/widgets ^1.6.0 development
  • @types/jest ^26.0.0 development
  • @types/webpack-env ^1.13.6 development
  • @typescript-eslint/eslint-plugin ^3.6.0 development
  • @typescript-eslint/parser ^3.6.0 development
  • acorn ^7.2.0 development
  • css-loader ^3.2.0 development
  • eslint ^7.4.0 development
  • eslint-config-prettier ^6.11.0 development
  • eslint-plugin-prettier ^3.1.4 development
  • fs-extra ^7.0.0 development
  • identity-obj-proxy ^3.0.0 development
  • jest ^26.0.0 development
  • mkdirp ^0.5.1 development
  • npm-run-all ^4.1.3 development
  • prettier ^2.0.5 development
  • rimraf ^2.6.2 development
  • source-map-loader ^1.1.3 development
  • style-loader ^1.0.0 development
  • ts-jest ^26.0.0 development
  • ts-loader ^8.0.0 development
  • typescript ~4.1.3 development
  • webpack ^5.61.0 development
  • webpack-cli ^4.0.0 development
  • @jupyter-widgets/base ^1.1.10 || ^2 || ^3 || ^4 || ^5 || ^6
docs/environment.yml conda
  • ipykernel 5.4.3
  • ipywidgets 7.6.3
  • jedi 0.17.2
  • jinja2 3.0.3
  • mistune <3.0.0
  • nbsphinx 0.8.8
  • nodejs 17.9.0
  • notebook <7.0.0
  • pandas 1.2.1
  • rdkit 2022.03.1
  • recommonmark 0.7.1
  • sphinx 4.5.0
  • yarn 1.22.18
package-lock.json npm
  • 910 dependencies
pyproject.toml pypi
  • ipywidgets >=7,<8
  • jinja2 >=2.11.0
  • numpy *
  • pandas *
setup.py pypi
tests/environment.yml pypi