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Incorrect number of radical electrons calculated for metals #3330

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greglandrum opened this issue Aug 10, 2020 · 1 comment
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Incorrect number of radical electrons calculated for metals #3330

greglandrum opened this issue Aug 10, 2020 · 1 comment
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@greglandrum
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Thanks to @lpravda for pointing this out:

In [4]: m = Chem.MolFromSmiles('[Mn+2]')                                                                                     

In [5]: m.Debug()                                                                                                            
Atoms:
	0 25 Mn chg: 2  deg: 0 exp: 0 imp: 0 hyb: 4 arom?: 0 chi: 0 rad: 3
Bonds:

The algorithm used really only works for main group elements.

Since it's not generally possible to calculate this value correctly, a good workaround is probably to just assign numValenceElectrons % 2 for anything that has a default valence of -1

@greglandrum greglandrum added this to the 2020_09_1 milestone Aug 10, 2020
@greglandrum greglandrum modified the milestones: 2020_09_1, 2021_03_1 Oct 20, 2020
greglandrum added a commit to greglandrum/rdkit that referenced this issue Mar 2, 2021
@jasondbiggs
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@greglandrum - is it expected that after this issue is fixed, the radical electrons no longer change when adding bonds?

For example, the scandium atom has one unpaired electron in all three of {"[Sc]", "[ScH]", "[ScH2]", "[ScH3]"}.

This was referenced Feb 2, 2024
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