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Dear EMEP team,
I'm running EMEP over South America using FINN2.5 to cover the forest fire emissions. The overall results are ok, however, in places were fires are present, PM concentrations and AO…
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Hi,
I am wondering how is the interaction fps generated when there is no explicit Hs in the ligand structure file.
I used NoImplicit=False in ref_mol = plf.Molecule.from_mda(u1, NoImplicit=False) …
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How exactly does COMPSRA determine if a read maps to a circRNA? Does it specifically consider only reads that map to the splice junction? Otherwise, reads from linear mRNAs that map to an exonic seque…
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## Environment Information
Open Babel version: 3.0.0
Operating system and version: Linux Ubuntu 20.04
## Expected Behavior
I tried to convert .smi file into .pdbqt file via .sdf converting. I go…
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1st expansion:
![image](https://github.com/StructuralGenomicsConsortium/CNP12-Nsp15-TAMU/assets/147162201/1eb947b6-707c-45fa-8609-521a96849bc1)
2nd expansion:
![image](https://github.com/Structur…
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For some reason whenever I try to run the first example it throws the following error: PysimmError: A pair_style must be defined during initialization
from pysimm import system, lmps, forcefield
…
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**Summary !!!**
- **BioModel Name**: Voršilák2020 - Bayesian estimation of synthetic accessibility of organic compounds
- **BioModel Tag**: Machine learning model, Ersilia, FAIR AIML
- **Meta…
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**Describe the bug**
When I do
```
sudo pip install molecule
sudo gem install serverspec
molecule test
```
I got an error:
```
ERROR: 'molecule/default/molecule.yml' glob failed. E…
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It looks like it's design for running a role in a Docker image, which is the tests do right now, except Github Actions don't allow us to actually start containers with the proper entrypoint (systemd).…