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Describe the bug Here's the demo:
In [24]: m = Chem.MolFromMolBlock( ...: """ ...: RDKit 3D ...: ...: 0 0 0 0 0 0 0 0 0 0999 V3000 ...: M V30 BEGIN CTAB ...: M V30 COUNTS 5 4 0 0 0 ...: M V30 BEGIN ATOM ...: M V30 1 C 0.900794 -0.086835 0.009340 0 ...: M V30 2 C -0.552652 0.319534 0.077502 0 ...: M V30 3 F -0.861497 0.413307 1.437370 0 ...: M V30 4 Cl -0.784572 1.925710 -0.672698 0 ...: M V30 5 O -1.402227 -0.583223 -0.509512 0 ...: M V30 END ATOM ...: M V30 BEGIN BOND ...: M V30 1 1 1 2 ...: M V30 2 1 2 3 ...: M V30 3 1 2 4 CFG=2 ...: M V30 4 1 2 5 ...: M V30 END BOND ...: M V30 END CTAB ...: M END""" ...: ) In [26]: Chem.AssignAtomChiralTagsFromStructure(m) # calls assignChiralTypesFrom3D() In [27]: m.Debug() Atoms: 0 6 C chg: 0 deg: 1 exp: 1 imp: 3 hyb: 4 arom?: 0 chi: 0 1 6 C chg: 0 deg: 4 exp: 4 imp: 0 hyb: 4 arom?: 0 chi: 1 2 9 F chg: 0 deg: 1 exp: 1 imp: 0 hyb: 4 arom?: 0 chi: 0 3 17 Cl chg: 0 deg: 1 exp: 1 imp: 0 hyb: 4 arom?: 0 chi: 0 4 8 O chg: 0 deg: 1 exp: 1 imp: 1 hyb: 4 arom?: 0 chi: 0 Bonds: 0 0->1 order: 1 conj?: 0 aromatic?: 0 1 1->2 order: 1 conj?: 0 aromatic?: 0 2 1->3 order: 1 conj?: 0 aromatic?: 0 3 1->4 order: 1 conj?: 0 aromatic?: 0
the wiggly bond from atom 1 should prevent it from having stereochemistry assigned.
Configuration (please complete the following information):
The text was updated successfully, but these errors were encountered:
Fixes rdkit#5328
d1278f3
Fixes rdkit#5327 probably a good idea to add a bit more testing here
d640eb9
[WIP] Fixes #5327 and #5328 (#5330)
21639a6
* Fixes #5328 Fixes #5327 probably a good idea to add a bit more testing here * more tests!
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Describe the bug
Here's the demo:
the wiggly bond from atom 1 should prevent it from having stereochemistry assigned.
Configuration (please complete the following information):
The text was updated successfully, but these errors were encountered: