Nina Jeliazkova wrote:
> Hi,
>=20
> Just delete the bond and then use=20
> SetOfMolecules result =3D ConnectivityChecker.partitionIntoMolecules(mo=
l);
>=20
> However, if the bond is in a ring, there will not be two fragments :)
Good point :)
For the crossover operator (see picture) in our GeneticAlgorithmbased=20
structure generator [1] we have used a breadthfirst search to find a fra=
gment=20
of certain size, then cut all the bonds to the rest of the molecule. This=
may,=20
however, lead to many, and not only two, disconnected fragments.
Cheers,
Chris
[1]
@article{
Author =3D {Han, Y. Q. and Steinbeck, C.},
Title =3D {Evolutionaryalgorithmbased strategy for computerassiste=
d=20
structure elucidation},
Journal =3D {Journal of Chemical Information and Computer Sciences},
Volume =3D {44},
Number =3D {2},
Pages =3D {489498},
Note =3D {Cites CDK, VGWort gemeldet},
Abstract =3D {An evolutionary algorithm (EA) using a graphbased data=
=20
structure to explore the molecular constitution space is presented. The E=
A=20
implementation proves to be a promising alternative to deterministic appr=
oaches=20
to the problem of computerassisted structure elucidation (CASE). While n=
ot=20
relying on any external database, the EAguided CASE program SENECA is ab=
le to=20
find correct solutions within calculation times comparable to that of oth=
er CASE=20
expert systems. The implementation presented here significantly expands t=
he size=20
limit of constitutional optimization problems treatable with evolutionary=
=20
algorithms by introducing novel efficient graphbased genetic operators. =
The new=20
EAbased search strategy is discussed including the underlying data struc=
tures,=20
component design, parameter optimization, and evolution process control. =
Typical=20
structure elucidation examples are given to demonstrate the algorithm's=20
performance.},
Year =3D {2004} }
=20
Priv. Doz. Dr. Christoph Steinbeck (c.steinbeck@...)
Head of the Research Group for Molecular Informatics
Cologne University BioInformatics Center (http://almost.cubic.unikoeln.d=
e)
Z=FClpicher Str. 47, 50674 Cologne
Tel: +49(0)2214707426 Fax: +49 (0) 2214707786
What is man but that lofty spirit  that sense of enterprise.
... Kirk, "I, Mudd," stardate 4513.3..
