Code

Non sanitize draw#23

Code

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EBjerrum merged 14 commits intomasterEBjerrum/rdeditor:masterfrom non_sanitize_drawEBjerrum/rdeditor:non_sanitize_drawCopy head branch name to clipboardJul 27, 2024

+463-149

Commits

Commits on Jul 19, 2024

• Experimental version that doesn't sanitize the drawmol and thus keep the aromatic and single-double bonds as present in the graph.

  

  Esben Jannik Bjerrum

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• Working E/Z labeller, finally. Culprit was the ToBinary(), stripped some of the stereoinfo (_CIPCode I think). Solution is a draft. It needs better thought for how and when to update the stereoinfo…

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  Esben Jannik Bjerrum

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Commits on Jul 23, 2024

• Work in progress to switch sanitizatio off in drawing for proper handling of E/Z and double-bonds

  

  Esben Jannik Bjerrum

  committed
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• Added a templatehandler, that takes care of canvas clicks and others. Seems to work, but all templates are not exposed in GUI

  

  Esben Jannik Bjerrum

  committed
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• Added all available templates from template handler to an automatic filled menu. there's a bug, if the molecule object have several objects, they are deleted when adding to a bond or atom (GetOwnin…

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  Esben Jannik Bjerrum

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Commits on Jul 24, 2024

• Fixed the "dissapearing mol" bug in the template handler. The molecules still seem to get sanitized, at least they turn aromatic when addin the next template to either bond or atom.

  

  Esben Jannik Bjerrum

  committed
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• Solved the sanitize issue when adding fragments.

  

  Esben Jannik Bjerrum

  committed
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Commits on Jul 26, 2024

• Made a cleanup option with configurable and persistent configuration

  

  Esben Jannik Bjerrum

  committed
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• Fixed some template addition issues when singlebond was anyway SP2 hybridised. Maybe the problem is really how many implicit hydrogens are available at each atom in the bond? e.g. for the CN addito…

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  Esben Jannik Bjerrum

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Commits on Jul 27, 2024

• Bugfix of NoBond bug, and some minor text edits. Also new template for carboxylic acid

  

  Esben Jannik Bjerrum

  committed
  75a2aa6

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• Fixed a bug in the R/S toggle system

  

  Esben Jannik Bjerrum

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• Added some missing menu items

  

  Esben Jannik Bjerrum

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  1be7252

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• Fixed a bug, where stereoatoms could be set for Absisic acid.

  

  Esben Jannik Bjerrum

  committed
  244ea15

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• Ruff checks

  

  Esben Jannik Bjerrum

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