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Peptides SMILES representation #220

Merged
merged 8 commits into from
Sep 27, 2024
Merged

Peptides SMILES representation #220

merged 8 commits into from
Sep 27, 2024

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boopthesnoot
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Added functionality to get a SMILES string representing a peptide, optionally with PTMs.
See jupyter notebook for the example usage :)

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@boopthesnoot boopthesnoot marked this pull request as ready for review September 23, 2024 19:53
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@GeorgWa GeorgWa left a comment

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Looks good to me

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@boopthesnoot boopthesnoot merged commit 1b7d2de into development Sep 27, 2024
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@boopthesnoot boopthesnoot deleted the smiles branch September 27, 2024 17:35
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3 participants