T07: Fix fingerprint generator error

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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T07: Fix fingerprint generator error #361

Closed hamzaibrahim21 closed 1 year ago

hamzaibrahim21 commented 1 year ago

Description

Fixed fingerprint generator function to give a vector as an output #360 convert fpg.GetCountFingerprint(mol) to fpg.GetFingerprint(mol) in smiles_to_fp function

Status

[x] Ready to go

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dominiquesydow commented 1 year ago

@hamzaibrahim21, could you please

add this PR to the PR description of the dev base branch so that we can keep track? (I think at the minute the issue is linked instead)
add a more descriptive title* and description

*"T007:" as prefix (see the other PR titles) also helps for a quick overview of which notebooks are worked on at the moment, thank you!

Do you know why there are conflicts with dev? Because of the direct pushs regarding T007 on dev(I see you reverted some things, so do I misunderstand)

hamzaibrahim21 commented 1 year ago

@dominiquesydow Thanks for the notes, Done :+1: I pushed the changes directly into dev branch, but it was requested to do it in a PR so I reverted it and pushed it again in a different branch to be able to do a PR. Sorry for the confusion.

mbackenkoehler commented 1 year ago

@dominiquesydow I will deal with the merge. It's usually straight-forward. Just some changed memory addresses in the output etc.