On Mon, Apr 11, 2016 at 1:35 AM, Yingfeng Wang <[email protected]> wrote:
>
>
> 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).
>
You don't need to do that, it happens automatically
> 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++?
>
There are a number of different versions of MolOps::getMolFrags(), pick the
on that does what you like:
http://rdkit.org/docs/cppapi/namespaceRDKit_1_1MolOps.html#ad8100d785d32fb3c173b83949766b87b
Since the Python and C++ function/method names are often similar to each
other, a good way to find answers like this is to google for the name of
the Python function you are looking for and look for the link to the C++
documentation in the results.
Best,
-greg
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