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Configuration:
Description:
In [11]: m = Chem.MolFromSmiles('C[C@H](F)Cl') In [12]: Draw.PrepareMolForDrawing(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: 3 exp: 4 imp: 0 hyb: 4 arom?: 0 chi: 2 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 Bonds: 0 1->0 order: 1 dir: 1 conj?: 0 aromatic?: 0 1 1->2 order: 1 conj?: 0 aromatic?: 0 2 1->3 order: 1 conj?: 0 aromatic?: 0 In [13]: m2 = Chem.MolFromSmiles('C[C@H](F)Cl',sanitize=False) In [14]: m2.UpdatePropertyCache() In [15]: Draw.PrepareMolForDrawing(m2).Debug() Atoms: 0 6 C chg: 0 deg: 1 exp: 1 imp: 3 hyb: 0 arom?: 0 chi: 0 1 6 C chg: 0 deg: 4 exp: 4 imp: 0 hyb: 0 arom?: 0 chi: 2 2 9 F chg: 0 deg: 1 exp: 1 imp: 0 hyb: 0 arom?: 0 chi: 0 3 17 Cl chg: 0 deg: 1 exp: 1 imp: 0 hyb: 0 arom?: 0 chi: 0 4 1 H chg: 0 deg: 1 exp: 1 imp: 0 hyb: 0 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 dir: 1 conj?: 0 aromatic?: 0 In [16]:
This is due to the messed up logic in this line of code: https://github.com/rdkit/rdkit/blob/master/Code/GraphMol/MolDraw2D/MolDraw2DUtils.cpp#L36
The text was updated successfully, but these errors were encountered:
Fixes rdkit#3392
840618a
a bit of code modernization too
db68b21
Fixes #3392 (#3395)
912b522
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Configuration:
Description:
This is due to the messed up logic in this line of code:
https://github.com/rdkit/rdkit/blob/master/Code/GraphMol/MolDraw2D/MolDraw2DUtils.cpp#L36
The text was updated successfully, but these errors were encountered: