TY - JOUR
T1 - GUIDEMOL
T2 - A Python graphical user interface for molecular descriptors based on RDKit
AU - Aires-de-Sousa, João
N1 - info:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/UIDB%2F50006%2F2020/PT#
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.
PY - 2024/1
Y1 - 2024/1
N2 - 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.
AB - 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.
KW - 3-D models
KW - RDKit
KW - Graphical user interface
KW - Molecular descriptors
KW - Python
UR - http://www.scopus.com/inward/record.url?scp=85177479414&partnerID=8YFLogxK
UR - https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=nova_api&SrcAuth=WosAPI&KeyUT=WOS:001120965000001&DestLinkType=FullRecord&DestApp=WOS
UR - https://doi.org/10.26434/chemrxiv-2023-h1gqd
U2 - 10.1002/minf.202300190
DO - 10.1002/minf.202300190
M3 - Article
C2 - 37885368
SN - 1868-1743
VL - 43
JO - Molecular Informatics
JF - Molecular Informatics
IS - 1
M1 - e202300190
ER -