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Gasteiger Partial Charges Explanation

1

## Environment Information Open Babel version: 3.1.0 ## Expected Behavior I expected and assumed that by generating partial charges using the Gasteiger method for a specific conformation of a particular...

maciejwisniewski-drugdiscovery

support for Python3.12

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Need to upgrade to Python3.12 for other reasons, yet openbabel does not support it yet. Would be interested to know if the developers plan to support python 3.12, and if...

jonathaw

Gen3D in python causing Segmentation fault

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## Environment Information Open Babel version: openbabel 3.0.0 Operating system and version: Ubuntu 18.04, Python 2.7.17 I want to generate a reasonable 3D structure from SMILES string (take 'C1CCCC1' for...

daemonice

Can I capture warning messages into a log file during executing pybel?

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# Context I need to convert thousands of SMILES into SDF file using pybel via python scripts (several code lines below). ``` for ind, row in df.iterrows(): df.loc[ind, 'ROMol'] =...

mainguyenanhvu

Atom type assignment depends on order of atoms

3

Attached script generates obmol objects from strings containing an xyz file. If I switch the order of the coordinates, the atom type assignment changes, that is, the hydrogen bound to...

dspoel

--gen3d get stucked

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- [x] I believe this to be a bug with Open Babel - [ ] This is a feature request ## Environment Information Open Babel version: 3.1.1 Operating system and...

hust220

option -g for cif to create _geom_bond in command line

3

## Environment Information Open Babel version:3.1.1 Operating system and version: 5.15.0-121-generic Ubuntu I have compiled ## Expected Behavior The problem is related to the option "-ag" in writing cif mentioned...

mersadkhan

Windows installer creates certain files only for the current user

1

## Environment Information Open Babel version: 3.1.1 (tested using the x64 installer) Operating system and version: Windows 11 23H2 (OS Build 22631.4037) ## Expected Behavior The installer drops OpenBabel's files...

cihlarma

Fetch current rapidjson codebase rather than last release

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Version 1.1.0 of rapidjson is now 8 years old, and building Open Babel is currently broken on recent Linux systems as a result. Using the current code incorporates the many...

matterhorn103

Configure fails with cmake 4.0.1, complains about lack of support for cmake < 3.5

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## Environment Information Open Babel version: github default branch (20th June 2025) Operating system and version: MacOS Sequoia 15.5 ## Expected Behavior ``` cmake .. -DCMAKE_INSTALL_PREFIX=/Users/jclarknicholas/local/obabel -DPYTHON_BINDINGS=ON ``` Expected project...

carajillu