I'm trying to see if a one fragment is a sub-structure of a molecule and am
using *OBIsomorphismMapper*, however when I start modifying the molecule
(deleting atoms etc..), i start getting strange results, including some
segmentation faults.
First I want to verify that the *map object* contains the atom *index* and
not *idx*, is this correct?
Also, right now the way I access the matched atoms in the molecule/fragment,
I add 1 to the element in the *map object *
i.e.)
map.at[0].first+1 or map.at[0].second+1
OBAtom* atom = m->GetAtom( map.at[0].first+1 )
Is this a good way to access the matched atoms, or is there a better way to
access them in order to modify, delete etc..?
Thanks,
Andi
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