It is a multi-featured, powerful toolkit, having a collection of useful modules such as data refinement, descriptor calculator, data splitter, normalizer, feature selector, ML models development and validation, and analysis. It is a perfect one stop solution for industrial and academic research.

ChemSuite Features

Descriptors Calculations
Calculates 1D, 2D and 3D descriptors that encode chemical composition, topology, and 3D shape and functionality using RDKit, PyDPI and PaDEL.

Processing of Molecules
Helps in processing user given data points using splitting, normalization and selection modules

Algorithms Implementations
Contains several algorithms for training models. ML algorithms such as Random Forest, Support Vector Machine etc. are part of the tool.

Analysis of Results
Allows the user to examine predicted results with interactive visualization . for each molecule.


  1. Sujit R. Tangadpalliwar, Sachin Vishwakarma, Rakesh Nimbalkar, Prabha Garg (2019) ChemSuite: A package for Chemoinformatics calculations and Machine Learning. DOI:
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