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 to
Sounds like you are on top of this. :-)
While on the subject of things that must wait until OB 2.4 (I think),
I was talking to Andrew Dalke recently and he mentioned it would be
useful to have the fingerprint formats report the number of bits. This
is important for certain types of similarity
