openbabel/openbabel — pull request #39 by torcolvin (2013-11-19 20:04:32+00:00)
Title: Allow setting the formula multiple times.

The current scheme only allows for one formula per molecule, but
there is no restriction on calling SetFormula multiple times. If
this happens, there is a double delete OBPairData call.

This came up when converting mmcif to pdb, because both _chemical_formula_iupac and _chemical_formula_moiety were set.