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***(1)*** Where can i find documentation for what CHL1, ASM, LSM, BSM, BENA, ... are in spica_top.json ? Some of them can be seen at https://www.spica-ff.org/forcefield.html but i cant find anythin…
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Allow transport of non-floating molecules (enzymes, transporters, complexes).
My proposal is to allow the "non-floating" molecules to be transported by Passive Transports. By default, all non-float…
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Hi,
Thanks for a great repository.
While trying to run the function `get_starting_seeds` on molecules `CC12CC=C3C=C4C(C(C(CC45CCC3(C1CC=C2C6=CC7=C(C=C6)C=CN=C7)O5)N(C)C)O)O`, I am unfortunately …
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I am currently building a high throughput program to calculate various one electron properties of large sets of molecules.
I am using psi4 1.81 and interacting with the program via the python API.…
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Getting errors when trying to hide solvent molecules
``` MDAnalysis.coordinates.timestep import Timestep ```
gives the error
ModuleNotFoundError: No module named 'MDAnalysis.coordinates.time…
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**Describe the bug**
After running for two days, our project using moleculer-go crashes with an OOM error
**To Reproduce**
Any setup with some Actions published should show this problem under pro…
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Clicks on cells in pinned columns should update molecule structure in the chem property panel.
dgosi updated
2 months ago
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### Which jobs are failing ?
Any job is based docker-machine on Equinix Metal
* Kubespray CI / Kubespray CI - molecule_containerd
* Kubespray CI / Kubespray CI - molecule_docker
The error job:…
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Considering the common confusion around Compose / Compose UI it might be helpful to add a small section to the README explaining the relationship between molecule and Compose UI:
- You don't need…
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- From `README.md`: The known limitation is methoximation on cycles which should be broken. This is not implemented yet.