-
In MultitaskScaffoldSplitter, with certain datasets, you often see warning messages saying "two scaffolds match exactly?!?". This happens when the minimum Tanimoto distance between pairs of compounds …
-
## Project Name:
* Quantum NEB algorithm for chemical reaction path optimization.
## Team Name:
* GC TEAM
## Which challenges would you like to submit your project for?
* Quantum comput…
-
### Team Name:
qnyble
### Project Description:
RNAs are nucleotide polymers fundamental to a diversity of elementary biological functions, including the (de)coding and regulation of genes, …
-
**Describe the bug**
Similar error described in #25 ... However, I can export records as a CSV but only if the "add cited references" is not selected
```
Something went wrong at startRecord …
-
I just wanted to make a brief proposal for a chemical environment sampling API.
The `ChemicalEnvironment` API (along with subclasses `AtomEnvironment`, `BondEnvironment`, `AngleEnvironment`, and `Tor…
-
### Virtual library cleaning: Removing Boc-, Fmoc-, and tbutyl ester- protecting groups from molecule libraries.
The Python script [library_clean_script.txt](https://github.com/user-attachments/fil…
-
The chemical potential (`config.mu`) is really a property of the `staticKS.Orbitals` class and thus should be moved there. Storing it as a variable in `config` causes a bug when post-processing a set …
-
In hindi wiktionary, there exist a [master list](https://hi.wiktionary.org/wiki/%E0%A4%B5%E0%A4%BF%E0%A4%95%E0%A5%8D%E0%A4%B7%E0%A4%A8%E0%A4%B0%E0%A5%80:%E0%A4%B9%E0%A4%BF%E0%A4%A8%E0%A5%8D%E0%A4%A6%E…
-
**Describe the bug**
Some atomic primitive SMIRKS have inconsistent semantics in RDKit vs. OpenEye toolkit.
(Note: None of the specific primitives I'm reporting are used in `Parsley`, so this issu…
-
We could add more robust norms
and helper functions like computing relative efficiency at normal distribution.
Menezes et al has a long list of norms
see also https://github.com/statsmodels/sta…