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MolEnumerator is not propagating query information to molecules #6014

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greglandrum opened this issue Jan 26, 2023 · 0 comments
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MolEnumerator is not propagating query information to molecules #6014

greglandrum opened this issue Jan 26, 2023 · 0 comments
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2022_09_5

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greglandrum commented Jan 26, 2023 •
edited

Describe the bug
Here's the reproducible:

In [61]: qry = Chem.MolFromSmarts("O-[CX4]-[CH3] |LN:1:1.5|")

In [62]: bndl = rdMolEnumerator.Enumerate(qry)

In [63]: Chem.MolToSmarts(bndl[0])
Out[63]: '[#8]-[#6]-[#6H3]'

In [64]: bndl[0].GetAtomWithIdx(2).HasQuery()
Out[64]: False

All of the atoms in the bundle molecules should have queries.

The root cause of this is #6015

Configuration (please complete the following information):

  • RDKit version: current release and master
  • OS: all
@greglandrum greglandrum self-assigned this Jan 26, 2023
greglandrum added a commit to greglandrum/rdkit that referenced this issue Jan 26, 2023
@greglandrum
Fixes rdkit#6015
3ebf478 
Fixes rdkit#6014  (since it was due to rdkit#6015)
@greglandrum greglandrum mentioned this issue Jan 26, 2023
Merged
@greglandrum greglandrum added this to the 2022_09_5 milestone Jan 26, 2023
greglandrum added a commit that referenced this issue Feb 23, 2023
@greglandrum
Propagate query features from reacting molecules to products (#6021)
c01482c 
* add tests

* remove a compiler warning

* Fixes #6015
Fixes #6014  (since it was due to #6015)

* fix a leak
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