Hello, Thank you very much for your advices,
I could install this new version of Openbabel and readapt a part of the code of poltype and it dit work but a warning was made after a test about the failure to kekulize aromatic bonds ? Do you have an idea of where this warning could come from (maybe do you need the code of Poltype to compare) ? [cid:5cc7223d-b61d-4fff-a37f-15d6917d0989] Cordialement, DELOBELLE Quentin 06.10.12.34.01 [email protected] Doctorant 2ème année ED394 Equipe Biologie et Thérapeutiques du cancer Centre de Recherche Saint-Antoine - Bâtiment Kourilsky, 8ème étage Laboratoire de Chimie Théorique Barre 12-13 - Campus Pierre et Marie Curie - Sorbonne Université Envoyé à partir d’Outlook<http://aka.ms/weboutlook> ________________________________ De : Geoffrey Hutchison <[email protected]> Envoyé : samedi 11 juin 2022 20:49 À : Quentin Delobelle <[email protected]> Cc : [email protected] <[email protected]>; [email protected] <[email protected]> Objet : Re: [Open Babel] Question for Openbabbel installation with Python There are several ways to install Open Babel with Python, but for most users, we recommend conda-forge / mamba-forge: conda install -c conda-forge openbabel I strongly do not recommend using Open Babel 2.3.0. I went back and looked .. it was released in 2010. I doubt it would take long to update the Poltype code - it looks like the main problems are covered in the documentation: https://open-babel.readthedocs.io/en/latest/UseTheLibrary/migration.html#migrating-to-3-0 For example, change to: from openbabel import openbabel Hope that helps, -Geoff --- Prof. Geoffrey Hutchison Department of Chemistry University of Pittsburgh tel: (412) 648-0492 email: [email protected]<mailto:[email protected]> twitter: @ghutchis web: https://hutchisonlab.org/ I would need some precision of the installation of Openbabel with Python : * Is it possible to configure the installation of Openbabel 2.3.0 (the one needed for poltype) with Python 3.7, and if not what version of Openbabel and/or Python would you recommend ? (I linked a test of Poltype when we tried to use Openbabel 3.1 in python 3.7 but it was incompatible). * How would you install Openbabel with Python bindings ?
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