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AstraZeneca / kallisto

Efficiently calculate 3D-features for quantitative structure-activity relationship approaches.
https://ehjc.gitbook.io/kallisto/
Apache License 2.0
61 stars 21 forks source link

[JOSS] Van der Waals Radii #28

Closed RMeli closed 3 years ago

RMeli commented 3 years ago

Documentation

The following docstring is incorrect:

https://github.com/AstraZeneca/kallisto/blob/293503b9d2b12ef3551fc15f50f50812bc7c2c9d/src/kallisto/methods.py#L383-L390

Implementation

Vectorisation

Unfortunately I think that changes introduced for https://github.com/AstraZeneca/kallisto/issues/22 prevent vectorisation in this case (sorry for not spotting this previously!), since you have to go from the atomic number to the chemical symbol in order to extract the parameters needed.

https://github.com/AstraZeneca/kallisto/blob/293503b9d2b12ef3551fc15f50f50812bc7c2c9d/src/kallisto/methods.py#L406-L408

I'm not too keen to suggest to revert the changes, so it is up to you to decide if it is worth the effort.

JOSS Review

f3rmion commented 3 years ago

Hi @RMeli,

The following docstring is incorrect:

I updated the docstring to get rid of the copy-paste error.

I'm not too keen to suggest to revert the changes, so it is up to you to decide if it is worth the effort.

Yes, at the moment I don't see that it's worth the effort.