-
I tried installing `cclib` and `openbabel` from conda-forge. The current version of `openbabel` is 3.0.0 and the version of `cclib` is 1.6.2. When I try to do a `filewrite` operation, I get a `pybel n…
-
- [X] This could be a serious problem for Python users.
There is a pyBEL module for parsing and handling biological networks https://pypi.python.org/pypi/PyBEL/. It is installed with the pi…
-
Hi,
Thank you so much for creating this project. I am hoping to get some ideas about how to debug an install issue I am running into. I am trying to use the ```CoordinateSet``` module within molgrid…
-
i think this should be a little bug.
In the "supplemental.py" and "detection.py" scripts, the way to import pybel & openbabel is wrong.
see https://open-babel.readthedocs.io/en/latest/UseTheLibrary…
-
Hi folks,
It seems that the latest versions of `pybel_jupyter` and `pybel` are out of sync, because `pybel.io` no longer has the `to_jsons` function. Which version of pybel should I downgrade to s…
-
There are a couple of warnings that get thrown when loading an `mbuild.Compound` from a SMILES string. E.g.,
```python
import mbuild
molecule = mbuild.load("C",smiles=True)
```
The two warning…
-
- [x] I believe this to be a bug with Open Babel
- [ ] This is a feature request
[cloud_init_openbabel.txt](https://github.com/openbabel/openbabel/files/3648942/cloud_init_openbabel.txt)
## Env…
-
- [x] I believe this to be a bug with Open Babel
- [ ] This is a feature request
## Environment Information
Open Babel version: 3.0.0 and 3.1.0 (conda-forge labels `cf202003` and `main`)
Ope…
-
After I run `make clean`, the following files which were generated during the build remain:
```
scripts/python/examples/testpybel.pyc
scripts/python/openbabel.pyc
scripts/python/pybel.pyc
```
-
I was using this package (which my the way is awesome). I was working with rdkit mol objects and the following piece of code gave the error.
Looks like atom_dict is not one of the descriptors in R…