Affiliation:
1. LAQV and REQUIMTE Chemistry Department NOVA School of Science and Technology Universidade Nova de Lisboa 2829-516 Caparica Portugal
Abstract
AbstractGUIDEMOL 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.
Subject
Organic Chemistry,Computer Science Applications,Drug Discovery,Molecular Medicine,Structural Biology