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Doing a match of a recursive smarts leaves traces of the previous match #3403

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bp-kelley opened this issue Sep 9, 2020 · 2 comments · Fixed by #3405
Closed

Doing a match of a recursive smarts leaves traces of the previous match #3403

bp-kelley opened this issue Sep 9, 2020 · 2 comments · Fixed by #3405
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@greglandrum @bp-kelley
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bug
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2020_03_6

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@bp-kelley
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bp-kelley commented Sep 9, 2020 •
edited

Configuration:

  • RDKit Version: 2020.03
  • Operating system: All
    Description:
from rdkit import Chem
core1 = "[$(C-!@[a])](=O)(Cl)"
sma = Chem.MolFromSmarts(core1)

m = Chem.MolFromSmiles("c1ccccc1C(=O)Cl")
assert not m.HasSubstructMatch(sma, recursionPossible=False), "I shouldn't match (1)"

m = Chem.MolFromSmiles("c1ccccc1C(=O)Cl")
assert mh.HasSubstructMatch(sma)

m = Chem.MolFromSmiles("c1ccccc1C(=O)Cl")
assert not m.HasSubstructMatch(sma, recursionPossible=False), "I shouldn't match (2)"
@bp-kelley bp-kelley added the bug label Sep 9, 2020
@bp-kelley bp-kelley added this to the 2020_03_6 milestone Sep 9, 2020
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Hm... that's a bogus test...

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Fixed the test

@bp-kelley bp-kelley reopened this Sep 9, 2020
bp-kelley added a commit to bp-kelley/rdkit that referenced this issue Sep 9, 2020
@bp-kelley
Fixes rdkit#3403
6047e6b
@bp-kelley bp-kelley mentioned this issue Sep 9, 2020
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greglandrum pushed a commit that referenced this issue Sep 10, 2020
@bp-kelley
Fixes #3403 (#3405)
728bb8d 
* Fixes #3403

* Fix Typo

V is actually a set so we can clear it.

* Fix bug, use self.assertFalse
greglandrum pushed a commit that referenced this issue Sep 19, 2020
@bp-kelley @greglandrum
Fixes #3403 (#3405)
44f285f 
* Fixes #3403

* Fix Typo

V is actually a set so we can clear it.

* Fix bug, use self.assertFalse
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Fixes #3403 bp-kelley/rdkit
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