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I was having some problems with the sklearn package and even reported an issue in their github:
https://github.com/scikit-learn/scikit-learn/issues/10196
Later we found out that the source of the …
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- [ ] This is a feature request
- [x] I believe this to be a bug with Open Babel
## Environment Information
Open Babel version: 2.4.0
Operating system and version: WIndows 8 Pro
## Proble…
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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: Version 3.0.12
Operating system and version: Ubuntu 16.04.7 LTS
##…
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When I try to compute energies using the Python API, I get always 0.0. I have tried reading PDB files using Pybel and raw Openbabel, adding hydrogens, and even running .make3D(). The command line `ob…
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## Environment Information
Open Babel version: 3.1.1
Operating system and version: WSL & Conda, Python 3.9
## Expected Behavior
Molecule with correct PDB output.
## Actual Behavior
The P…
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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 'C1C…
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With OB 3.0, it's possible to write out a molfile where the title has more than 80 characters. The ctfile.pdf spec states that it should be limited to 80:
```
Molecule name. This line is unformatt…
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```
I was playing a bit with cinfony 1.0 (included in debian) and fingerprints and
just tried some things below, with interesting results:
Python 2.7.2+ (default, Nov 30 2011, 19:22:03)
[GCC 4.6.2…
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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 version: macOS Catalina 10.15.7
## E…
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If we'd like to make SCAIView search for all of the elements in a given subgraph, we need to have a system that can generate the correct file format. One option is to directly write this in PyBEL, or …