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### Version of Singularity:
What version of Singularity are you using? Run:
```
$ singularity version
3.4.2-5.1.ohpc.2.0
```
### Expected behavior
What did you expect to see whe…
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https://github.com/josejimenezluna/delfta/blob/ca79d57c862e3b1c626e8abc9f5cf74f3a64b620/delfta/calculator.py#L54
- `mol.addhs()`
- check for atom types that are not included in QMugs
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This might be more difficult than expected as I'm unsure if RDKit can infer the bond order: https://github.com/rdkit/rdkit/discussions/4082
I could do something like:
```
import mbuild as mb
fro…
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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: win 10, python 3.8
## E…
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https://github.com/josejimenezluna/delfta/blob/67f1703a9dd2b0aea60bd8edc8624fd4ea79a0e4/delfta/calculator.py#L18
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I used the openbabel package built by conda, how to convert a single SMILES string into a MOL2 format file, I did not find the specific usage of the python version, thank you very much.
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Main_FAF.db 의 내부 정보의 신뢰성이 사라짐
따라서 rdkit과 pybel을 사용해서 DB를 새로 생성해야할 필요가 발생
https://www.notion.so/Chemical-Properties-DB-CP-DB-83d46423d0034261824b325f93cb3cdb
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Sorry for the barrage of issues, but I guess this is a good test of how well everything works outside of the main developer's hands :)
It seems there's still some dependency issues going on. Note …
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Hi,
I'm using the provided Anaconda environment. However `pybel-tools` is refusing to be installed with `pip` because of missing Python.h.
What should I do?
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- [x] I believe this to be a bug with Open Babel
- [ ] This is a feature request
I am looking to update a molecule with new internal coordinates, but am running into difficulty with the `Inter…