T004: Switch to use fingerprint generators #330
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@greglandrum thanks a lot! The changes look great! @hamzaibrahim21 can you please apply the change also to all other notebooks where applicable. |
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dominiquesydow
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dominiquesydow
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May 15, 2023
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Hi @greglandrum, thanks a lot for this update! :) I am merging this into a branch that takes care of the other notebooks in need of this switch.
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Description
It's now recommended to use the RDKit's fingerprint generator interface whenever possible instead of calling the individual fingerprinting functions. This PR updates Tutorial 4 to use fingerprint generators in the way that I currently recommend.
Unfortunately there is not (yet?) a fingerprint generator for the MACCS keys, so I've only changed things for the Morgan fingerprints.
I made a couple of other small changes to the talktorial... hopefully you like those too. :-)
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