Re: [Cdk-devel] IAtomContainer / IAtom,IElectronContainer links

[Stefan K. <sk...@ip...>]

> > I invite all *users* of the CDK library to give their comments too, as
> > this affects the way CDK is to be used in third-party programs.
>
> This could be purely hypothetical scenario, but IMHO worths considering :
>     What if an IAtomContainer is created as a shallow copy of another
> one - which parent should be pointed by IAtom instances?
> I vaguely remember there are (has been) procedures doing shallow copies
> of atom containers.
The same problem could arise with AtomContainers and Rings. If I remember i=
t=20
correctly Molecule extends AtomContainer and Ring does as well. So if you=20
have a Molecule or AtomContainer and do a RingSearch on it, you get back Ri=
ng=20
objects containing the same atoms as the original Molecule - or the ring=20
searches would need to do deep copies, which is often not desired, since yo=
u=20
want be able to compare atoms in the Rings and the original AtomContainer=20
with =3D=3D
Stefan
>
> Regards,
> Nina
>
> > Egon
> >
> > 1.http://sourceforge.net/tracker/index.php?func=3Ddetail&aid=3D1649511&=
group_
> >id=3D20024&atid=3D370024
> >
> > -----------------------------------------------------------------------=
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=2D-=20
Stefan Kuhn BSc MA
IPB Halle
AG Bioinformatik & Massenspektrometrie
Weinberg 3
06120 Halle
http://www.ipb-halle.de http://msbi.bic-gh.de
sk...@ip...=C2=A0Tel. +49 (0) 345 5582 1474=C2=A0Fax.+49 (0) 345 558=
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