Code

[1] Squash opr#1

Code

Merged

fgrunewald merged 20 commits intomastergruenewald-lab/CGsmiles:masterfrom squash-oprgruenewald-lab/CGsmiles:squash-oprCopy head branch name to clipboardMay 6, 2024

+314-182

Commits

Commits on Apr 12, 2024

• implement squash operator

  fgrunewald

  committed
  0c4da28

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• make fragid a list to allow a single atom to belong to more than one fragment

  fgrunewald

  committed
  4037b8e

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Commits on Apr 14, 2024

• implement squash operator

  fgrunewald

  committed
  5973409

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Commits on Apr 16, 2024

• implement new sorting function; attatch graph_frag as node attribute in annotate fragments

  fgrunewald

  committed
  c53a451

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• update tests with new ordering; assert equivl. based on graph isomorphism

  fgrunewald

  committed
  cdbc171

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• remove rebuilding of hydrogen atoms from fragment reader

  fgrunewald

  committed
  fe056ac

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• move rebuilding of hydrogen atoms to pysmiles utils and do after connecting molecule

  fgrunewald

  committed
  1e3973d

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• clean up resolve part I

  fgrunewald

  committed
  183baaa

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• clean up squash function

  fgrunewald

  committed
  4a7c7d7

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• clean up squash function

  fgrunewald

  committed
  dff4d4a

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• adjust test

  fgrunewald

  committed
  7296746

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• add test where squash and conect are used on same atom

  fgrunewald

  committed
  5558415

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• make squash function even easier

  fgrunewald

  committed
  199d3e4

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• improve bonding function by making deepcopy of bonding list in first place

  fgrunewald

  committed
  cdf3d00

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Commits on Apr 22, 2024

• Merge branch 'master' into squash-opr

  fgrunewald

  committed
  52aa367

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Commits on May 2, 2024

• Apply suggestions from code review

  Show description for 297130d
  

  fgrunewald

  and

  pckroon

  authored
  297130d

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Commits on May 5, 2024

• allow bond orders based on SMILES syntax for bonding descrip

  fgrunewald

  committed
  d6046f4

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• add hcounts

  fgrunewald

  committed
  2bf7c79

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• use _valence function to get valences

  fgrunewald

  committed
  823fcec

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Commits on May 6, 2024

• add new iterator

  fgrunewald

  committed
  9b91d31

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