Code

Rings new#12

Code

Merged

fgrunewald merged 15 commits intomastergruenewald-lab/CGsmiles:masterfrom rings_newgruenewald-lab/CGsmiles:rings_newCopy head branch name to clipboardJul 8, 2024

+195-105

Commits

Commits on May 22, 2024

• properly rebase branch

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  db01690

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Commits on May 24, 2024

• rebase and integrate with new pysmiles

  fgrunewald

  committed
  b293f45

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• rename generate edge to better reflect what it does

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  121b1dc

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• adjust name of generate_edge in test

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  dabf69b

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Commits on May 27, 2024

• refactor according to walrus

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  4cb6637

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• fix multiletter atoms

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  d4eeab8

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• fix count of hydrogen

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  fe037dc

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• fix annotation of bond order in bonding descriptor

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  e8914ce

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• annotate aromatic edges before rebuilding hydrogen

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  d12d66f

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Commits on Jun 7, 2024

• utalize latest pysmiles valance assignment

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  committed
  72a47af

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• utalize latest pysmiles valance assignment

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  a623996

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Commits on Jun 12, 2024

• fix hydrogen count

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  cbebf3a

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Commits on Jun 24, 2024

• install pysmiles from GH

  fgrunewald

  committed
  9f4d90a

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• increase python version requirement to 3.8

  fgrunewald

  committed
  c0a9ed8

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Commits on Jul 3, 2024

• put change of supported python versions in setup.cfg

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  70fec21

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