{"repo":"mcsorkun/ChemPlot","free":true,"listed":false,"github":"https://github.com/mcsorkun/ChemPlot","clone":"git clone https://github.com/mcsorkun/ChemPlot.git","description":"A python package for chemical space visualization.","language":"Jupyter Notebook","stars":155,"topics":["chemical-space","cheminformatics","data-visualization","dimensionality-reduction"],"license":"BSD-3-Clause","category":"analytics","readme_excerpt":"ChemPlot Chemplot is a python library for chemical space visualization that allows users to plot the chemical space of their molecular datasets. Chemplot contains both structural and tailored similarity algorithms to plot similar molecules together based on the needs of users. Moreover, it is easy to use even for non-experts. Current Release Info Version Downloads License Documentation Testing --- --- --- --- --- Resources User Manual You can find the detailed features and examples in the following link: User Manual. Web Application ChemPlot is also available as a web application. You can use it at the following link: Web Application. Paper You can find the details for the background on ChemPlot in our paper. You can download our paper at: Paper. Installation There are two different options to install ChemPlot: Option 1: Use conda To install ChemPlot using conda, run the following from the command line: conda install -c conda-forge chemplot Option 2: Use pip You can also install ChemPlot using pip: pip install chemplot How to use ChemPlot ChemPlot is a cheminformatics tool whose purpose is to visualize subsets of the chemical space in two dimensions. It uses the RDKit chemistry framework, the scikit-learn API and the umap-learn API. Getting started To demonstrate how to use the functions the library offers we use BBBP (blood-brain barrier penetration) [1] molecular dataset. BBBP is a set of molecules encoded as SMILES, which have been assigned a binary label according to thei","default_branch":null,"files":null,"tree":[],"storefront":"/r/mcsorkun","claimed":false,"request_supported":{"post":"https://gitbuyer.com/r/mcsorkun/ChemPlot/request-supported","requests":0},"note":"indexed from public GitHub; nothing is for sale on this page. Clone it from GitHub. Paid listings live at /search."}