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Installation failed using pip or conda directly.
Managed to successfully install using "conda install openbabel -c conda-forge" command.
The installation of cupy follows a similar process.
It can …
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vulnerability issue with numpy 1.21, 1.22 recommended, which requires python >=3.8
however, openbabel 2.4 seems to be more stable than openbabel 3.x. openbabel 2.4 appears to work only with python …
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## Environment Information
Open Babel version:
Operating system and version:
## Expected Behavior
## Actual Behavior
## Steps to Reproduce
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According to RMG subgroup (Feb 23, 2022) Hao-Wei's presentation, a few nitrogenated species seem to have wrong smiles. According to my investigation, this is not due to the `resonance` module nor the …
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Hi Rick,
The [manual](https://rickhelmus.github.io/patRoon/handbook_bd/manual-installation.html) links to the outdated homepage of [OpenBabel](https://openbabel.org/wiki/Main_Page). This page is not …
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I cannot get fingerprintOB to calculate the "MACCS" fingerprint. I can calculate other openbabel fringerprints just fine (eg "FP2", "FP4", "ECFP10", etc...)
I get the following error:
"Error in fin…
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Hi team,
Thanks for the great tool.
I am trying to streamline my docking analysis. AutoDock Vina results has two pdbqt file, one for different poses of the ligand, and one for the protein. Just …
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### Bug Description
Creating the molecule for singlet HCOH (or loading it from one of the thermo or kinetics libraries) then creating the SMILES string reports `[C-]=[OH+]` which is missing an H ato…
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**Is your feature request related to a problem? Please describe.**
Running the graphical installer for the current version 22.0.6 for Linuxes instead of the package manager of the OS' distribution (e…
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I think the current approach is to include the --gen3d flag to generate the minimum energy conformer for a given ligand. It would be very interesting to have access to other faster options as describe…