Brian,
Thanks. Say, the current RWMol object has 10 bonds, so ids of these bonds
should be from 1-10. Now, I remove one bond. How do I reset all nine bonds
with ids from 1-9 (if one or two atoms are gone with this bond, I also want
to reset the ids of these atoms). In addition, say, there are two fragments
after one bond is removed. How do I get these two fragments as mols. In
python, I can use Chem.GetMolFrags. But how do I get my job done in C++?
Again, thank you very much!
Yingfeng
On Sun, Apr 10, 2016 at 6:31 PM, Brian Kelley <fustiga...@gmail.com> wrote:
> In C++ you don't have to, RWMol can be sent to any function that takes an
> ROMol.
>
> Actually, this is true now in Python as well.
>
> In C++ if you really need to copy the molecule:
>
> ROMol mol = new ROMol( *rwmol );
>
> But you really don't have to.
>
> ----
> Brian Kelley
>
> > On Apr 10, 2016, at 6:27 PM, Yingfeng Wang <ywang...@gmail.com> wrote:
> >
> > In python, I have GetMol() for Chem.EditableMol. I can also use
> Chem.GetMolFrags(...). Could you please help me to know how to get similar
> functions in C++?
> >
> > For example, I remove two bonds in an RWMol object, how do I use
> GetMol() and GetMolFrags(...) in C++?
> >
> > Thanks.
> >
> > Yingfeng
> >
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