ChemPlot: A python library for chemical space visualization
Date: Jan 22, 2022 Version: 1.2.0
In the last decades, Machine Learning (ML) applications have had a great impact on molecular and material science. However, every ML model requires a definition of its applicability domain. We developed a python package, Chemplot, that allows users to plot the chemical space of their datasets. Chemplot contains smart algorithms behind which uses both structural and tailored similarity. Moreover, it is easy to use even for non-experts. For details on the background of ChemPlot you can find here our paper.
This guide provides the user with the explanantion of ChemPlot concepts and functionality.
- How to use ChemPlot
- Similarity Analysis
- Dimensionality Reduction
- Visualize the Chemical Space
- Clustering Data
- Additional Features
- Sample datasets
- Development environment