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Annotations#25

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fgrunewald merged 19 commits intomastergruenewald-lab/CGsmiles:masterfrom weightsgruenewald-lab/CGsmiles:weightsCopy head branch name to clipboardNov 22, 2024

+529-118

Commits

Commits on Oct 14, 2024

• implement weight annotation

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  d627ac2

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• update tests

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  985500a

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• add tests

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Commits on Oct 16, 2024

• Merge branch 'master' into weights

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  e058f5d

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Commits on Oct 31, 2024

• have hydrogen weights

  fgrunewald

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  4c4a12b

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• tests for hydrogen weights

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  fa55b87

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• take care of case where h comes first

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  39e2857

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• have hydrogen weights reconstructed

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  5c27942

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Commits on Nov 8, 2024

• implement dialects and annotations

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  committed
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• implement dialects and annotations

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  committed
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Commits on Nov 14, 2024

• address some comments

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  7f43dcf

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• merge master

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  b7d05b7

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Commits on Nov 17, 2024

• fix bugs regarding kwargs; raise more verbose errors

  fgrunewald

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  8196158

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• test more verbose errors

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  351c15c

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• rename base dialect to default dialect

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Commits on Nov 18, 2024

• enable explicit hatoms

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  91f77aa

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• change c to q and use fullnames for weight and charge

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Commits on Nov 21, 2024

• fix merge add test

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  437ec51

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Commits on Nov 22, 2024

• Update cgsmiles/dialects.py

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  pckroon

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