volkamerlab / teachopencadd

TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data
https://projects.volkamerlab.org/teachopencadd
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T004: Switch to use fingerprint generators #330

Closed greglandrum closed 1 year ago

greglandrum commented 1 year ago

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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AndreaVolkamer commented 1 year ago

@greglandrum thanks a lot! The changes look great!

@hamzaibrahim21 can you please apply the change also to all other notebooks where applicable.