Documentation for chemexpy package
Package version: v1.0.0
Date: 10/06/2021
Author: Auste Kanapeckaite
The package contains the following functions:
- data_prep
- molecule_check
- scatter_plot
- correlation_plot
- feature_plot
- normality_check
- feature_check
- feature_violinplots
- similarity_search
- similarity_dendogram
- similarity_heatmap
Dependencies:
rdkit, pandas, numpy, scipy, seaborn, matplotlib, collections
Introduction
Chemexpy package provides a user-friendly and organised approach to explore chemical libraries and identify key features. The information generated by the package functions can be easily integrated into other pipelines or downstream processing. Package provides exploratory plots as well as compound similarity assessment or search for similar compounds. Moreover, there are several additional functions to easily extract chemical descriptors and evaluate chemical libraries.
