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🐈 Task: Bump rdkit version in Ersilia setup #1304

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DhanshreeA opened this issue Oct 8, 2024 · 4 comments
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🐈 Task: Bump rdkit version in Ersilia setup #1304

DhanshreeA opened this issue Oct 8, 2024 · 4 comments
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good first issue Good for newcomers

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@DhanshreeA
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DhanshreeA commented Oct 8, 2024 •
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Summary

The setup module in ersilia that installs rdkit when compound inputs (ie SMILES strings) are encountered currently installs rdkit-pypi which has been deprecated in favor of simply 'rdkit'. We need to upgrade this, as well as pin a version, eg, 2023.9.1.

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@DhanshreeA DhanshreeA added the good first issue Good for newcomers label Oct 8, 2024
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daud99 commented Oct 8, 2024

@DhanshreeA I have complete my previous task. Can I have this one? @DhanshreeA

@DhanshreeA DhanshreeA moved this from On Hold to Queued in Ersilia Model Hub Oct 9, 2024
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Sure @daud99 go ahead!

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daud99 commented Oct 9, 2024

@DhanshreeA on it.

daud99 pushed a commit to daud99/ersilia that referenced this issue Oct 9, 2024
Bump rdkit version (ersilia-os#1304)
718e3c9 
* replace deprecated rdkit-pypi with rdkit package

* pin rdkit version to 2023.9.1
@daud99 daud99 mentioned this issue Oct 9, 2024
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daud99 pushed a commit to daud99/ersilia that referenced this issue Oct 11, 2024
Bump rdkit version (ersilia-os#1304)
d8073f3 
* replace deprecated rdkit-pypi with rdkit package

* pin rdkit version to 2023.9.1
DhanshreeA pushed a commit that referenced this issue Oct 12, 2024
@daud99
Bump rdkit version (#1304) (#1308)
2b251e3 
* replace deprecated rdkit-pypi with rdkit package

* pin rdkit version to 2023.9.1

Co-authored-by: Daud Ahmed <daudahmed870@gmail.com>
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Closed in #1308

@github-project-automation github-project-automation bot moved this from Queued to Done in Ersilia Model Hub Oct 12, 2024
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@DhanshreeA @daud99