Yakov Pechersky

Here's the screenshot on 1tqn. What's not clear to me is why only the "none" secondary structure kinds are found, and why the helixes aren't identified. For my internal pdbs,...

I'm not sure how to use the MappedStatic parameter type in a PureSelectControl.

Update below. I switched to a single span and positioning it absolutely -- this is future-proofing for another PR I might make, which allows for setting the sequence background to...

@arose thanks for the comments! > the secondary structure labels get out of sync with the sequence the secondary structure provider can changed (from file/model to DSSP with different parameters),...

Thanks @greglandrum! I appreciate the direct fix. I had kept my fix localized to allenes because I was afraid of a similar issue popping up in other molecules which would...

I've been trying to test locally, but have been hitting some cmake troubles (since the last time I had it working): ``` [...] -- Found RingDecomposerLib source in /home/yakov/orion/rdkit/External/RingFamilies/RingDecomposerLib/src/RingDecomposerLib CMake...

@greglandrum Would be happy to have a re-review. The implementation comes from your PR.

Another example is an oxime. Note, there is no error if `SetRemoveBondStereo(True)`, or if the oxime has no bond stereo to begin with. ``` $ docker run --rm -v $(pwd):/app...

Bisected to https://github.com/rdkit/rdkit/pull/6643 In debugging (`VERBOSE_ENUMERATION`) the issue, I saw the canonicalizer is generating a molecule that couldn't be converted to smiles. The graph looked like I'm afraid that the...

Thanks for the feedback! Absolutely, the statically typed versions would be great examples, especially for the more-in-depth documentation of the numpy functions. Adding those examples is a matter of prioritization...