mc-robinson

Plots showing results in Colab notebook display metrics on different scales.

1

I could be wrong, but this plot for example  is clearly suspect since the naive method is giving an AUC around 0 and not 50. I believe the issue...

[Feature Request] Implement most likely heteroskedastic GP and write a tutorial notebook

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# 🚀 Feature Request I would like to submit a potential example notebook, based on my following work here: https://colab.research.google.com/drive/1dOUHQzl3aQ8hz6QUtwRrXlQBGqZadQgG (hopefully it is easy for others to run in Colab!)...

Implementing the most-likely heteroskedastic GP described in #180

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Hi @Balandat, here is a very initial draft of the PR related to #180 . A couple of things: - Normalization and standardization are really important for this function, but...

**Describe the bug** Consider the simple Meso compound: `F[C@H](Br)[C@@H](F)Br` Since the compound is Meso, the following molecule where each supposed stereocenter is flipped, `F[C@@H](Br)[C@H](F)Br`, is identical As expected, these two...

Chem.FindMolChiralCenters finds chiral center that is not a stereocenter.

1

**Describe the bug** `Chem.FindMolChiralCenters` is considering the highlighted atom a chiral center (see code below) I expect it is looking for cis-trans stereochemistry across the thietane-dione, like you would see...