Small atom mapping debugging #740
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Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## main #740 +/- ##
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- Coverage 73.80% 73.79% -0.01%
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Files 99 99
Lines 27352 27361 +9
Branches 5718 5720 +2
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+ Hits 20187 20191 +4
- Misses 5738 5743 +5
Partials 1427 1427
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If generate_resonance_structures returns None, then still pass the isomorphism check.
This is done as per the schema by other internal coordinates
alongd
reviewed
May 6, 2024
| @@ -1117,8 +1117,12 @@ def r_cut_p_cut_isomorphic(reactant, product): | |||
| bool: ``True`` if they are isomorphic, ``False`` otherwise. | |||
| """ | |||
| res1 = generate_resonance_structures(object_=reactant.mol.copy(deep=True), save_order = True) | |||
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I would recommend to modify the generate_resonance_structures func so it always returns at least the original Molecule. Please see where else this func is used and whether this change will be appropriate
| except VectorsError: | ||
| # Trying to map a linear torsion | ||
| # but the torsion is undefined, since v1 x v2 = 0 if v1 || v2 | ||
| # using other internal coordinates to map the hydrogens. |
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does this fix solve the issue or skips it? We could consider using a different atom instead of the last atom in the torsion
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Two small fixes for the atom mapping module.