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Minor updates #83

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PaulaKramer wants to merge 36 commits intomastervolkamerlab/KinFragLib:masterfrom devvolkamerlab/KinFragLib:devCopy head branch name to clipboard

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Commits

Commits on Oct 23, 2024

• pin package for ci

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Commits on Oct 24, 2024

• debug ci timeout tsne

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Commits on Nov 12, 2024

• debug tsne timeout

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• debug ci workflow

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• ci ignore files

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• tsne debug

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• add py3.8 to ci

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• default tsne

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• subset for tsne

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Commits on Nov 13, 2024

• subset tsne

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• increase sample size tsne

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• increase tsne more

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• tsne

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Commits on Dec 20, 2024

• rerun new chembl version

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• Merge pull request #82 from volkamerlab/rerun_chembl_notebook

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Commits on Jan 27, 2025

• sample subset for tsne

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• reduce sampling

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Commits on Jan 28, 2025

• split tsne

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• reduce number of tsnes

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• sample threshold tsne

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• tsne filters debug

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• tsne filters debug still

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• tsne split into multiple code cells

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• tsne split into multiple code cells

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  ae07fe6

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• tsne pca less

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Commits on Feb 1, 2025

• save tsne embeddings

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• sample fraction

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• nbval and reduce dimensions in pca

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  7d7569d

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• add all data tsne

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  b3914c3

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• sample less

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• sample tsne data

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  368be76

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• commented code

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Commits on Feb 3, 2025

• small changes, rerun notebooks

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• nbval changes

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  2df80f5

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• add all notebooks back to ci, increase timeout

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Commits on Feb 4, 2025

• Merge pull request #81 from volkamerlab/ci_small_fix

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