-
Replace mordred and rdkit fingerprints with scikit-fingerpints and enable other fingerprints from the package. Aim to remove rdkit and mordred install.
Dev in: https://github.com/Hrovatin/baybe/tre…
-
I came across a nice python implementation of the `pbasex` algorithm:
https://github.com/e-champenois/CPBASEX
Modifying the provided `CPBASEX/examples/sample_pbasex.py` provides this `O2-A…
stggh updated
4 years ago
-
Let's create a census for BOINC so we can better understand the community and how it grows and changes over time
- [x] Create questions list
- [x] Ask BOINC projects for input on questions
- [x] Deci…
-
As suggested by @BobHanson, there should be standard means to distinguish between experimental and theoretical structures. This could be a property with boolean/enum values. I would suggest "MUST" lev…
-
When generating an InChI key for a molecule with incomplete valence (e.g., CH3 radical), `openbabel` always generates the InChI key corresponding to the molecule with additional hydrogens, even with t…
-
We would like the following extensibility features in VS Code (to match the same extensibility points already shipping in Visual Studio):
1. The ability to change a line’s height.
2. The ability t…
-
### Expected behavior
I am trying to use the PyTorch interface to optimize a quantum circuit, and I have narrowed my bug down the the presence of the `PauliRot` gate. As an example, please see the…
-
United-atom types are quite popular in "data driven" force fields. For hydrocarbons the "virtual site" is located on the carbon atoms while the hydrogens are not accounted for explicitly. Hydrogens …
-
[From the paper.md](https://github.com/sntioudis/papreca/blob/0f10dc3625b5342d8c8ae7e38b567baa40a1231a/paper/paper.md?plain=1#L40):
> Overall, kMC techniques are, on one hand, less accurate, but on…
-
**Round 2 (#1) is complete! Thank you again to all who participated.**
We are pleased to announce the winner of the competition is Giovani Cincilla (@gcincilla; Molomics). A very close second place…