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Publicação
GUIDEMOL
| Nome: | Descrição: | Tamanho: | Formato: | |
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| 65.03 KB | Adobe PDF |
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Resumo(s)
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.
Descrição
Funding Information:
It was also funded by the project “NORTE‐01‐0247‐FEDER‐047212”, supported by Northern Portugal Regional Operational Programme (Norte2020), under the Portugal 2020 Partnership Agreement, through the European Regional Development Fund (ERDF) and the Portuguese National Innovation Agency (ANI).
Publisher Copyright:
© 2023 Wiley-VCH GmbH.
Palavras-chave
3-D models RDKit Graphical user interface Molecular descriptors Python Structural Biology Molecular Medicine Drug Discovery Computer Science Applications Organic Chemistry