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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: 2.4.1
Operating system and version: Linux Mint 19 x86_64
## …
mirix updated
5 years ago
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When using the docker image from DockerHub, the import of openbabel fails:
```
>>> from openbabel.pybel import readstring
==============================
*** Open Babel Error in openLib
/opt/…
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Hi, I've been trying to set up DiffuPath in a clean conda environment and get a cascade of conflicts with diffupy and pathme, probably due to their individual versioning.
**Here is an environmen…
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I don't understand how I can load data from ase format. I look this tutorial https://github.com/materialsvirtuallab/megnet/blob/master/notebooks/molecule_example.ipynb and have tried to convert the da…
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https://github.com/jamesgleave/Deep-Docking-NonAutomated/blob/eec92b595f8ac858183736f8d43f6ce887c7a926/phase_2-3/Extract_labels.py#L47
Hi! I think it is not so obvious that the in last line of the …
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```python
>>> import os, pybel
>>> local_covid_indra_nodelink = 'covid19-indra-grounded.latest.bel.nodelink.new.json'
>>> emmaa_covid_graph = pybe.from_emmaa('covid19')
>>> emmaa_covid_graph.summ…
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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: 2.4.1
Operating system and version: Windows 7
## Expect…
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I have observed something curious about variations in the way OpenBabel assigns Gasteiger charges.
For example,
babel -isdf molecule.sdf -omol2 molecule_H.mol2 -h
produces a molecule with an …
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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: Open Babel 3.1.0 -- Nov 21 2020 -- 20:38:43 (homebrew)
Operati…
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When installing via pip, there is an error saying that it cannot import `utils`, e.g. `from nbmolviz import utils`. When I install from source, I get this error:
```
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