GUIDEMOL: A Python graphical user interface for molecular descriptors based on RDKit

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Abstract

GUIDEMOL is a Python computer program based on the RDKit software to process molecular structures and calculate molecular descriptors with a graphical user interface using the tkinter package. It can calculate descriptors already implemented in RDKit as well as grid representations of 3D molecular structures using the electrostatic potential or voxels. The GUIDEMOL app provides easy access to RDKit tools for chemoinformatics users with no programming skills and can be adapted to calculate other descriptors or to trigger other procedures. A command line interface (CLI) is also provided for the calculation of grid representations. The source code is available at https://github.com/jairesdesousa/guidemol.
Original languageEnglish
Article numbere202300190
Number of pages5
JournalMolecular Informatics
Volume43
Issue number1
Early online date20 Nov 2023
DOIs
Publication statusPublished - Jan 2024

Keywords

  • 3-D models
  • RDKit
  • Graphical user interface
  • Molecular descriptors
  • Python

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