Closed greglandrum closed 1 year ago
Check out this pull request on
See visual diffs & provide feedback on Jupyter Notebooks.
Powered by ReviewNB
@greglandrum thanks a lot! The changes look great!
@hamzaibrahim21 can you please apply the change also to all other notebooks where applicable.
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. :-)
Todos
Notable points that this PR has either accomplished or will accomplish.
Questions
Status