https://github.com/cbouy/mols2grid

Interactive molecule viewer for 2D structures
https://github.com/cbouy/mols2grid

cheminformatics jupyter molecule-viewer python rdkit visualization

Last synced: 24 days ago
JSON representation

Interactive molecule viewer for 2D structures

• Host: GitHub
• URL: https://github.com/cbouy/mols2grid
• Owner: cbouy
• License: apache-2.0
• Created: 2021-03-17T18:36:45.000Z (about 4 years ago)
• Default Branch: master
• Last Pushed: 2023-12-25T17:07:11.000Z (over 1 year ago)
• Last Synced: 2024-04-14T03:05:29.710Z (about 1 year ago)
• Topics: cheminformatics, jupyter, molecule-viewer, python, rdkit, visualization
• Language: Python
• Homepage: https://mols2grid.readthedocs.io
• Size: 13.6 MB
• Stars: 204
• Watchers: 6
• Forks: 24
• Open Issues: 11
• Metadata Files:
  • Readme: README.md
  • Changelog: CHANGELOG.md
  • License: LICENSE
  • Citation: CITATION.cff

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README

        
# ![mols2grid logo](https://user-images.githubusercontent.com/27850535/154588465-43dc5d82-ee2d-4178-a2f3-e06000bc87c9.png) mols2grid

[![Pypi version](https://img.shields.io/pypi/v/mols2grid.svg)](https://pypi.python.org/pypi/mols2grid)

[![Conda version](https://img.shields.io/conda/vn/conda-forge/mols2grid)](https://anaconda.org/conda-forge/mols2grid)

[![Tests status](https://github.com/cbouy/mols2grid/workflows/CI/badge.svg)](https://github.com/cbouy/mols2grid/actions/workflows/ci.yml)

[![Build status](https://github.com/cbouy/mols2grid/workflows/build/badge.svg)](https://github.com/cbouy/mols2grid/actions/workflows/build.yml)

[![Documentation Status](https://readthedocs.org/projects/mols2grid/badge/?version=latest)](https://mols2grid.readthedocs.io/en/latest/?badge=latest)

[![Code coverage](https://codecov.io/gh/cbouy/mols2grid/branch/master/graph/badge.svg?token=QDI1XQSDUC)](https://codecov.io/gh/cbouy/mols2grid)

[![Powered by RDKit](https://img.shields.io/badge/Powered%20by-RDKit-3838ff.svg?logo=data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAABAAAAAQBAMAAADt3eJSAAAABGdBTUEAALGPC/xhBQAAACBjSFJNAAB6JgAAgIQAAPoAAACA6AAAdTAAAOpgAAA6mAAAF3CculE8AAAAFVBMVEXc3NwUFP8UPP9kZP+MjP+0tP////9ZXZotAAAAAXRSTlMAQObYZgAAAAFiS0dEBmFmuH0AAAAHdElNRQfmAwsPGi+MyC9RAAAAQElEQVQI12NgQABGQUEBMENISUkRLKBsbGwEEhIyBgJFsICLC0iIUdnExcUZwnANQWfApKCK4doRBsKtQFgKAQC5Ww1JEHSEkAAAACV0RVh0ZGF0ZTpjcmVhdGUAMjAyMi0wMy0xMVQxNToyNjo0NyswMDowMDzr2J4AAAAldEVYdGRhdGU6bW9kaWZ5ADIwMjItMDMtMTFUMTU6MjY6NDcrMDA6MDBNtmAiAAAAAElFTkSuQmCC)](https://www.rdkit.org/)

[![Knime Hub](https://img.shields.io/badge/Available%20on-KNIME-ffd500.svg?logo=data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAABAAAAAQCAMAAAAoLQ9TAAAABGdBTUEAALGPC/xhBQAAAAFzUkdCAK7OHOkAAABdUExURUxpcf/VAP/VAP/VAP/VAP/VAP/VAP/VAP/VAP/VAP/VAP/VAP/VAP/VAP/VAP/VAP/VAP/VAP/VAP/VAP/VAP/VAP/VAP/VAP/VAP/VAP/VAP/VAP/VAP/VAP/VAPfHMOMAAAAfdFJOUwCyq6CEYtAEApEspncGDpjxVlAYgDSdiEBHbMrCHtmwXwB/AAAAT3pUWHRSYXcgcHJvZmlsZSB0eXBlIGlwdGMAAHic48osKEnmUgADIwsuYwsTIxNLkxQDEyBEgDTDZAMjs1Qgy9jUyMTMxBzEB8uASKBKLgAolQ7jKiJtHwAAAIxJREFUGNNdjFkSgyAQBYdtYADZVNxz/2NGjSlj+q9fvWqAD1rDk1Ke3nJqH4NnpH7d4iCFvV1XVJ3r7u6URPZiHb8eeFJ25sjDNahlKRDUkq7u5njd32ZC3A433g2+h3bKCuUx9FHOecyV/CzXfi/KSJG9EjJB0lEAS9UxxriINMiOLJim0SfNiYF/3szTBp6mEP9HAAAAAElFTkSuQmCC)](https://hub.knime.com/cbouy/spaces/Public/latest/Interactive%20Grid%20of%20Molecules)

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

![Demo image](https://raw.githubusercontent.com/cbouy/mols2grid/master/docs/_static/demo.png)

## [Documentation](https://mols2grid.readthedocs.io/en/latest/contents.html)

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

## [Notebooks](https://mols2grid.readthedocs.io/en/latest/notebooks/quickstart.html)

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

## [API Reference](https://mols2grid.readthedocs.io/en/latest/api/simple.html)

The manual, in all its glory

## [Discussions](https://github.com/cbouy/mols2grid/discussions)

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

## [Issues](https://github.com/cbouy/mols2grid/issues)

Bug tracker 🐞