Ez multi #51
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Ez multi #51
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pckroon
requested changes
Dec 3, 2024
Co-authored-by: Peter C Kroon <pckroon@users.noreply.github.com>
pckroon
approved these changes
Dec 3, 2024
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This PR fixes E/Z assignment for some edge cases (e.g.
F\C=C\C=C\F). In addition, it raises an error for invalid SMILES like(F\)C=C. In doing so it unfixes extended CIS/TRANS (e.g.F\C=C=C=C\F). I think it is worth not including these at the moment. It does throw an error for the extended CIS/TRANS. It also handles multiple CIS/TRANS per double bond (e.g.C(\F)(/F)=C(/Cl)(\Br)and checks if they are compatible.