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[python3 -m bio2bel_kegg export in ](https://github.com/bio2bel/kegg#:~:text=python3%20%2Dm%20bio2bel_kegg%20export)
does not work.
https://github.com/bio2bel/kegg/commit/c93f91e46e351ad0fc53c8620…
kozo2 updated
2 years ago
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Recent versions of pip attempt to resolve dependency conflicts by backtracking in version history to find versions of dependencies that are compatible. It appears a simple `pip install indra` is worki…
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The minimum working example at the bottom shows clearly that if you `write` and then `init_from_file`, you will lose bond order information. This is because PDB files do not contain bond order informa…
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Hello, I want to know how to reproduce the success rate graph in the paper and how to obtain the data of the graph. I hope to get your help, thank you very much.
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Is it possible to request the preprocessed QM9 dataset (similar to the example provided)? When I read the official QM9 dataset by Pybel, the molecularGraph converter reports quite a lot of errors (by …
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- [x] This is a feature request
## Environment Information
Open Babel version: Open Babel 3.1.1 -- Jun 10 2021 -- 04:27:50 / libopenbabel7 3.1.1+dfsg-6
Operating system and version: Linux …
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Hello! I found in example
```
from megnet.utils.molecule import get_pmg_mol_from_smiles
from megnet.models import MEGNetModel
# same model API for molecule and crystals, you can also use the loa…
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Hi on your installation page:
https://open-forcefield-toolkit.readthedocs.io/en/latest/installation.html
It says in windows GPU compute is supported.
I am using Linux.
I was wondering how to mak…
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I am trying to implement your software in my project. Currently our data is in h5 format, and we have tensors of species and coordinates with dimensions [M, Na] and [M, Na, 3] respectively, where M …
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Hi,
I am trying to follow the tutorial [Grid single molecule](https://gnina.github.io/libmolgrid/tutorials/grid_single_molecule.html) and unfortunately the import of OpenBabel fails. I am not sure …