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Small atom mapping debugging #740

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Small atom mapping debugging #740

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9b8ddb2
Allow non-resonance species to pass isomorphism check
kfir4444 Apr 21, 2024
f37cbf3
Added option to map hydrogen atoms on linear torsions
kfir4444 Apr 21, 2024
24dc585
Minor: torchani -> ob
kfir4444 May 6, 2024
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8 changes: 6 additions & 2 deletions arc/mapping/engine.py
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Original file line number Diff line number Diff line change
Expand Up @@ -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

for res in res1:
if res.fingerprint == product.mol.fingerprint or product.mol.is_isomorphic(res, save_order=True):
if res1 is not None:
for res in res1:
if res.fingerprint == product.mol.fingerprint or product.mol.is_isomorphic(res, save_order=True):
return True
else:
if reactant.mol.fingerprint == product.mol.fingerprint or product.mol.is_isomorphic(reactant.mol.copy(deep=True), save_order=True):
return True
return False

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