Bugs item #3107514, was opened at 2010-11-11 21:08
Message generated for change (Tracker Item Submitted) made by baoilleach
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Category: Library Functions
Group: 2.3.x
Status: Open
Resolution: None
Priority: 5
Private: No
Submitted By: Noel O'Boyle (baoilleach)
Assigned to: Nobody/Anonymous (nobody)
Summary: Molecular formula errors
Initial Comment:
>From Andrew Dalke:
(1) Shouldn't the molecular formula for "[NH4+]" include the total formal
charge?
(2) The formal results for c1ccccc1O.[NH4+] are very strange
Take a look at this test
self.assertEquals(mol.GetSpacedFormula(), "C 6 H 10 N 1 O 1 ")
self.assertEquals(mol.GetSpacedFormula(1), "C 6 H 10 N O ")
Why is there a double space in "N 1" and "O 1"? Why is there a
space after the last "1"? And just how useful is the "include
implicit hydrogens" flag to generate
self.assertEquals(mol.GetSpacedFormula(0, ' ', 0), "C 6 H 4 N 1 O 1 ")
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