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 Implimentations
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.
More Features
Molecules optimization
Processes the molecules using the UFF into its lowest minimal energy state. Refine option removes salt and heavy metal ions attached to molecules.
Dataset splitting
Splitting function helps in dividing the data set into training and test set, for example 80 and 20 ratio, respectively.
Property selection
Feature selection helps in decreasing the size of the descriptors space and increases classification accuracy by eliminating redundant features.
Model validation
Allows the user to import externally developed models into the tool for prediction of external or unknown data set.
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If ChemSuite helps in your research then, Please cite our paper
Sujit R. Tangadpalliwar, Sachin Vishwakarma, Rakesh Nimbalkar, Prabha Garg (2019) ChemSuite: A package for Chemoinformatics calculations and Machine Learning. DOI: https://doi.org/10.1111/cbdd.13479
Windows
- Stable Windows version
- Detailed installation manual
- Required JAVA-JRE files
- All supporting libraries
- Input files for each modules
Linux
- Stable Linux version
- Detailed installation manual
- Required JAVA-JRE files
- All supporting libraries
- Input files for each modules
Tutorial
- Info on required packages
- Step-by-step explanation
- Links for all input files
- Description of all modules
- Input files for each modules
Our Team
Known to deliver error-free scientific software solutions to expedite drug discovery projects
Sujit Tangadpalliwar
Scientific Developer
Sachin Vishwakarma
Scientific Developer
Prabha Garg
AdvisorGallery
ChemSuite
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.
Department of Pharmacoinformatics, NIPER, Mohali, India
chemsuite.niper@gmail.com
+91 9872501289