Non sanitize draw #23
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added 14 commits
July 19, 2024 08:28
…the aromatic and single-double bonds as present in the graph.
…ome of the stereoinfo (_CIPCode I think). Solution is a draft. It needs better thought for how and when to update the stereoinfo, as editing elsewhere in the molecule can change the CIP priority.
…ling of E/Z and double-bonds
… Seems to work, but all templates are not exposed in GUI
…illed menu. there's a bug, if the molecule object have several objects, they are deleted when adding to a bond or atom (GetOwningMol gets only mol, not object?)
…es still seem to get sanitized, at least they turn aromatic when addin the next template to either bond or atom.
…bridised. Maybe the problem is really how many implicit hydrogens are available at each atom in the bond? e.g. for the CN additon problem the N only has one, which determines what template can really be used?
…r carboxylic acid
This was referenced Jul 27, 2024
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Major update of the drawing stack.
The bug with double bonds shifting and stereo deptictions of E/Z necessitated some deep changes in the way the drawing works. Things are no longer sanitized or prepared when drawing, so all fixed must be done to the actual mol object. The drawcode then depicts the graph more thruthfully e.g. with aromatic bonds if they are so, or the true single and double bond. Theres now an option to clean up the chemistry of the molecule (SanitizeMol), with and optional kekulization afterwards.
The template system thus also needed changes and was redesigned to something more expandable via reaction SMARTS and SMILES.
Also some minor bug fixes.