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New: Normalize formulas before comparing them #597

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New: Normalize formulas before comparing them #597

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7 changes: 4 additions & 3 deletions automol/form/_form.py
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Original file line number Diff line number Diff line change
Expand Up @@ -9,9 +9,8 @@

import more_itertools as mit
import pyparsing as pp
from pyparsing import pyparsing_common as ppc

from phydat import ptab
from pyparsing import pyparsing_common as ppc

from ..util import dict_

Expand Down Expand Up @@ -89,7 +88,6 @@ def normalized(fml: Formula) -> Formula:
:return: The formula, without `None` values
"""
fml = {ptab.to_symbol(k): int(v) for k, v in fml.items() if v}
assert all(v > 0 for v in fml.values()), f"Invalid formula: {fml}"
return fml


Expand All @@ -102,6 +100,9 @@ def match(fml1: Formula, fml2: Formula) -> bool:
:param fml2: Another chemical formula
:return: `True` if so, `False` if not
"""
fml1 = normalized(fml1)
fml2 = normalized(fml2)

excl_symbs1 = dict_.keys_by_value(fml1, lambda x: x < 0)
excl_symbs2 = dict_.keys_by_value(fml2, lambda x: x < 0)
excl_symbs = excl_symbs1 | excl_symbs2
Expand Down
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