4 Repositories
Python cheminformatics Libraries
Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting file formats and analyzing the results.
Molecular Docking integrated in Jupyter Notebooks Description | Citation | Installation | Examples | Limitations | License Table of content Descriptio
173 Dec 25, 2022
A basic molecule viewer written in Python, using curses; Thus, meant for linux terminals
asciiMOL A basic molecule viewer written in Python, using curses; Thus, meant for linux terminals. This is an alpha version, featuring: Opening defaul
328 Dec 11, 2022
A central task in drug discovery is searching, screening, and organizing large chemical databases
A central task in drug discovery is searching, screening, and organizing large chemical databases. Here, we implement clustering on molecular similarity. We support multiple methods to provide a interactive exploration of chemical space.
124 Jan 7, 2023
A PyTorch implementation of "Pathfinder Discovery Networks for Neural Message Passing"
A PyTorch implementation of "Pathfinder Discovery Networks for Neural Message Passing" (WebConf 2021). Abstract In this work we propose Pathfind
49 Dec 1, 2022