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Dummy atoms should not be considered to be metals for M and MH queries #6106

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greglandrum opened this issue Feb 18, 2023 · 0 comments
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Dummy atoms should not be considered to be metals for M and MH queries #6106

greglandrum opened this issue Feb 18, 2023 · 0 comments
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bug
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2022_09_5

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@greglandrum
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Describe the bug
This came up while fixing #6100.

In [2]: m = Chem.MolFromSmiles('CO*')

In [3]: from rdkit.Chem import rdqueries

In [4]: qa = rdqueries.MAtomQueryAtom()

In [7]: [x.GetIdx() for x in m.GetAtomsMatchingQuery(qa)]
Out[7]: [2]

I don't think a dummy should be considered to be a metal

Configuration (please complete the following information):

  • RDKit version: releases and master
  • OS: all
@greglandrum greglandrum added this to the 2022_09_5 milestone Feb 18, 2023
@greglandrum greglandrum changed the title Dummy atoms should not be considered to be metals Dummy atoms should not be considered to be metals for M and MH queries Feb 18, 2023
greglandrum added a commit to greglandrum/rdkit that referenced this issue Feb 18, 2023
@greglandrum
Fixes rdkit#6106
daa00be
greglandrum added a commit that referenced this issue Feb 23, 2023
@greglandrum
Fixes #6106 (#6107)
d37aaeb
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