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@OBrink OBrink released this 15 Jun 13:52
· 41 commits to main since this release
1.1.7
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Learn about vigilant mode.
  • Major restructuring of the code (this addresses #5)
  • 2D coordinate layouts generated with Indigo are now randomly rotated
  • Users now can generate depictions along with cxSMILES strings that contain dimensionless coordinates that describe the positions of the atoms as they have been depicted
    • XY-shearing has been removed from the augmentation lists to not to influence the coordinates
    • Only the CDK, RDKit and Indigo are used here as PIKAChU re-generates coordinates during the depiction process
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