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This is one that should have been merged before the release, but I forgot to create the issue an finish the PR. :-(
Here's the reproducible:
In [2]: from rdkit import Chem In [3]: import rdkit In [4]: rdkit.__version__ Out[4]: '2019.09.1' In [6]: from rdkit.Chem.MolStandardize import rdMolStandardize In [7]: uc = rdMolStandardize.Uncharger() In [9]: outm = uc.uncharge(Chem.MolFromSmiles('CC[NH-]')) [15:53:00] Running Uncharger [15:53:00] Removed negative charge. In [10]: outm.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: 2 exp: 2 imp: 2 hyb: 4 arom?: 0 chi: 0 2 7 N chg: 0 deg: 1 exp: 2 imp: 0 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 In [11]: print(Chem.MolToMolBlock(outm)) RDKit 2D 3 2 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 N 0 0 0 0 0 2 0 0 0 0 0 0 1 2 1 0 2 3 1 0 M END
The explicit valence on the N should be 3 and there should be no valence flag set in the mol block.
The text was updated successfully, but these errors were encountered:
Fixes rdkit#2749
605aa34
cb55f6b
Fixes #2749
4e51ea9
Fixes #2749 (#2750)
1f67e43
* Switch to using numTotalHs() instead of numExplicitHs() * Fixes #2749 * changes in response to review
greglandrum
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This is one that should have been merged before the release, but I forgot to create the issue an finish the PR. :-(
Here's the reproducible:
The explicit valence on the N should be 3 and there should be no valence flag set in the mol block.
The text was updated successfully, but these errors were encountered: