That helped, thanks! Didn't realize 'make install' was needed after
building the wrappers - I had built without the wrappers first, trying to
detect problems iteratively.
So now I'm able to use the wrappers in Java but noticed not all "core
functionality" is covered by the wrappers. Specifically,
It's availalbe from the org.RDKit.RDKFuncs class. e.g:
String RDKFuncs.standardizeSmiles(String smiles)​
RWMol cleanup​(RWMol mol)
TIm
On 28/04/2020 15:09, Thomas Eckert wrote:
That helped, thanks! Didn't realize 'make install' was needed after
building the wrappers - I had built without the
Hi Taka,
I've been playing with the UFFAddTorsionConstraint suggestion but I can't
make it work for my systems (although it is great to know about as I can
think of lots of other uses). The problem is that the Embedded geometries
are too far from the geometry that I want to enforce on the torsions
That solves the problem.
Thank you.
--Nimal
On Mon, Apr 27, 2020 at 11:32 PM Guillaume GODIN <
guillaume.go...@firmenich.com> wrote:
> Dear Nimal,
>
>
>
> You are using atoms to enumerate bonds and a bond has 2 atoms so the
> number of bonds are not the real ones.
>
>
>
> Use this instead :
>
>
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