Perhaps provide some examples were this failure happens.
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On Tue, Nov 28, 2023 at 7:35 PM 李大舟 wrote:
> Dear RDKit Developers and Maintainers,
>
> I hope this email finds you well. My name is Dr. Dazhou Li, and I am a
> researcher working on the development of a tool for
Perhaps using ring perception instead would work better?
On Fri, Aug 25, 2023 at 10:22 AM Andreas Luttens
wrote:
> Dear Wim,
>
> Thanks for your reply!
>
> Apologies for the delay, finally got time to pick up this project again.
>
> Your suggestion works great, though I have found some cases
isulfide bonds and other
gotchas), the covalent bonds of proteins of arbitrary size are a planar
graph too, even though most (all?) proteins have a 3D structure.
On Thu, Jun 15, 2023 at 8:05 PM Francois Berenger wrote:
> On 16/06/2023 03:49, S Joshua Swamidass wrote:
> > Incidentally,
&
raphs plus a few edges that break the planarity.
And what (generally speaking) is the algorithm used by rdkit? Do we know
it's complexity?
On Thu, Jun 15, 2023 at 1:38 PM S Joshua Swamidass
wrote:
> Andrew,
>
> Thanks! According to wikipedia (and my recollections of algorithms
> cl
uot;bounded valence" which is certainly true of molecular graphs. Each atom
can only bound some fairly low number of other atoms, i.e. bounded valence.
That's probably the reason why we do have a polynomial time algorithm...
Thank you!
Joshua
On Thu, Jun 15, 2023 at 1:21 PM Andrew Dalke
w
cases (e.g. limited branching factor, or that molecules are
nearly planar?)?
Thanks for considering my question.
*S. Joshua Swamidass M.D. Ph.D.*
http://swami.wustl.edu/
Associate Professor, Laboratory and Genomic Medicine
Associate Professor, Biomedical Engineering
Washington University in St
We usually cluster compounds with an appropriate method, and then equally
sample molecules from clusters that contain the molecules from the smaller
reference library.
On Sun, Dec 11, 2022 at 11:25 AM Christopher Mayer-Bacon
wrote:
> Hello all,
>
> I’m starting a project that explores the
I wonder if there is a way to make use of PyTorch or tensorflow to do this
on a GPU. That’s where some big speed ups might be found.
Also, consider using these bounds. They do make a big difference in many
cases.
https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2527184/
On Tue, Oct 25, 2022 at
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