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T07: Fix fingerprint generator error #361

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merged 2 commits into from
May 17, 2023

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hamzaibrahim21
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@hamzaibrahim21 hamzaibrahim21 commented May 16, 2023

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

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  • Ready to go

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@dominiquesydow
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@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 hamzaibrahim21 changed the title fix fp bug T07: Fix fp generator bug May 16, 2023
@hamzaibrahim21 hamzaibrahim21 changed the title T07: Fix fp generator bug T07: Fix fingerprint generator error May 16, 2023
@hamzaibrahim21
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@dominiquesydow Thanks for the notes, Done 👍
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
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@dominiquesydow I will deal with the merge. It's usually straight-forward. Just some changed memory addresses in the output etc.

@mbackenkoehler mbackenkoehler merged commit 7d8aa89 into dev May 17, 2023
@mbackenkoehler mbackenkoehler deleted the 360-dev-branch-t007-does-not-execute branch May 17, 2023 08:55
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3 participants