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 th
> 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.
Meh. Generate a SMILES for your fragment. Since
>Meh. Generate a SMILES for your fragment. Since all SMILES are valid SMARTS,
if it's a sub-structure, the >SMARTS will match the molecule.
I agree, however the problem i'm having is not matching them but modifying
the molecule...
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On 16/09/2011 22:34, andi wrote:
> 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
