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I when I try to C-c C-c I get the following
ModuleNotFoundError: No module named 'pybel'
I am using my virtual environment (activated with pyven-workon).
If I open a shell and activate the…
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Hi, how do I export the graph?
SRL94 updated
2 years ago
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Dependency of a reaction and all kinds of relationships needs to become also dependent on the concentration of agents in the reaction distance. So far, a random choice is made whenever an agent can pa…
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I am calling the [chemical similarity method](https://github.com/MD-Studio/MDStudio/blob/v1/components/lie_structures/lie_structures/cheminfo_wamp/cheminfo_fingerprints_wamp.py#L22) using [these defau…
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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, installed with conda from conda-forge (also checked quic…
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- [ ] I believe this to be a bug with Open Babel
- [x] 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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**Bad ligand protonation**:
- SO4^2- is added with two H atoms, making it a neutral molecule when pH=7.
- EPE in 3WIW
- U12 in 2GG2. This time it is not only protonation status problem. N2 in…
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C1C1 is used by Andrew Dalke in http://ctr.wikia.com/wiki/Chemistry_Toolkit_Rosetta_Wiki as an example of a SMILES error which ought to be caught and reported. OB converts it to CC (not even C=C, whic…
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## Environment Information
Open Babel version:
```
# Name Version Build Channel
openbabel 3.1.1 py310h956b46e_7 conda-forge
…
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Hello, everyone!
I'm working with two molecules, 6LFR and 7LFR, provided to me in the `*.mol` format. They consist of 236 and 275 atoms, respectively.
To check the consistency of the results obt…