austekan / chemexpy

Cheminformatics package

Documentation for chemexpy package

Package version: v1.0.10

Date: 10/06/2021

Author: Auste Kanapeckaite

PyPi:

The package contains the following functions:

1. data_prep
2. molecule_check
3. scatter_plot
4. correlation_plot
5. feature_plot
6. normality_check
7. feature_check
8. feature_violinplots
9. similarity_search
10. similarity_dendogram
11. 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.

Some function examples

Feature correlation exploration.

Scatter plot of selected features.

Multiple feature assessment.

Activity or other classification exploration.

Similarity assessment for different compounds using a heatmap visualisation.