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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
57 stars 21 forks source link

Exchange of polydentate ligand #46

Open RobinEkberg opened 1 year ago

RobinEkberg commented 1 year ago

Hello

(First time writing a suggestion here on GitHub why I hope this is correctly done)

I want to use Kallisto do to an exchange of a polydentate ligand but it seems not to be possible why I suggest this to be a good feature to add.

f3rmion commented 1 year ago

Hi @RobinEkberg,

Unfortunately I don't have the capacity to implement that at the moment myself. However, PRs are very welcome!