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Describe the bug
We should be able to run all MolStandardize operations on molecules which have not been sanitized, but we can't:
In [43]: m = Chem.MolFromSmiles("C[S+2]([O-])([O-])C([O-])C(=O)O", sanitize=False)
In [44]: uc.uncharge(m)
[06:15:53]
****
Pre-condition Violation
getNumImplicitHs() called without preceding call to calcImplicitValence()
Violation occurred on line 297 in file /home/conda/feedstock_root/build_artifacts/rdkit_1648748485582/work/Code/GraphMol/Atom.cpp
Failed Expression: d_implicitValence > -1
****
---------------------------------------------------------------------------
RuntimeError Traceback (most recent call last)
Input In [44], in <module>
----> 1 uc.uncharge(m)
RuntimeError: Pre-condition Violation
getNumImplicitHs() called without preceding call to calcImplicitValence()
Violation occurred on line 297 in file Code/GraphMol/Atom.cpp
Failed Expression: d_implicitValence > -1
RDKIT: 2022.03.1
BOOST: 1_74
In [45]: rdMolStandardize.Reionize(m)
[06:19:09]
****
Pre-condition Violation
getNumImplicitHs() called without preceding call to calcImplicitValence()
Violation occurred on line 297 in file /home/conda/feedstock_root/build_artifacts/rdkit_1648748485582/work/Code/GraphMol/Atom.cpp
Failed Expression: d_implicitValence > -1
****
---------------------------------------------------------------------------
RuntimeError Traceback (most recent call last)
Input In [45], in <module>
----> 1 rdMolStandardize.Reionize(m)
RuntimeError: Pre-condition Violation
getNumImplicitHs() called without preceding call to calcImplicitValence()
Violation occurred on line 297 in file Code/GraphMol/Atom.cpp
Failed Expression: d_implicitValence > -1
RDKIT: 2022.03.1
BOOST: 1_74
Configuration (please complete the following information):
RDKit version: 2022.03 and master
OS: all
The text was updated successfully, but these errors were encountered:
Describe the bug
We should be able to run all MolStandardize operations on molecules which have not been sanitized, but we can't:
Configuration (please complete the following information):
The text was updated successfully, but these errors were encountered: