Paolo Tosco
Paolo Tosco
@MariaDolotova Hi Maria, this has already been asked by others in the past (see #4191). I'll take care of that as soon as I have a bit of time.
@jasondbiggs Many thanks for reporting this, I’ll take a look and see what’s going on.
@fredludlow As you mention, the numpy documentation for [ndarray.transpose()](https://numpy.org/doc/stable/reference/generated/numpy.ndarray.transpose.html#numpy.ndarray.transpose) states that it only returns a different view on the underlying data, while the underlying data is unchanged. RDKit's `transConformer` Python...
@pierred5 Thank you for the thorough report. Over the next couple of weeks I should able to fix these MCS-related issues.
@pierred5 As the new bug you have found is unrelated to the `MatchFusedRings` parameter it would be better to open another one; I can always mark it as a duplicate...
Confirmed, thanks for reporting.
@pierred5 Thanks for the comprehensive report. I am working on a PR that addresses multiple MCS problems, and I will make sure to include this one. Thanks again!
@jones-gareth That comment is not mine - `git blame` shows it's from Greg (2017). You are correct on the above - if there is not user-defined label, the current behavior...
> I had assumed that we would assign positions based on the current strategy (greedy, greedychunks or exhaustive) and scoring metric. So (except for exhaustive) the label numbers would assigned...