Fix divide-by-zero in aromaticity index calculation#26
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robertyoung3 wants to merge 1 commit intoEMSL-Computing:masterfrom
Open
Fix divide-by-zero in aromaticity index calculation#26robertyoung3 wants to merge 1 commit intoEMSL-Computing:masterfrom
robertyoung3 wants to merge 1 commit intoEMSL-Computing:masterfrom
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Summary
_calc_ai()and_calc_ai_mod()inMolecularFormulaCalcdivideai_n / ai_dwithout guarding againstai_d == 0ZeroDivisionErrorfor molecular formulas whereC - 0.5*O - N - S(orC - O - N - Sfor modified AI) equals zero[0, 1]Before
After
Applied to both
_calc_ai()(line 563) and_calc_ai_mod()(line 604).References
Test plan