Dear all,
First of all sorry for the spam in case you received the mail earlier, but
since I so far did not see it on the list I assumed it got somehow stuck in
some spam filter.
I wanted to use the RDKit Java wrappers to just learn and play around with
RDKit in Java (and maybe one day be able
Paolo's answer was completely correct, but there's an additional point
that's worth mentioning here.
Hs are often included in query molecules with the intent of restricting
possible valence states of atoms, not because the user is actually
interested in matching Hs. In this case you can use the
On Mon, Nov 4, 2019 at 5:33 PM Webster Homer <
webster.ho...@milliporesigma.com> wrote:
> We are currently using Mol files, they’re large especially when
> urlencoded,
>
That's a point. They tend to be less problematic when embedded in a POST
query, but that has a different set of issues
Hi Jenny,
-- Could NOT find Boost (missing: serialization) (found suitable version
"1.65.1", minimum required is "1.56.0")
it looks like CMake found your Boost installation but either the
serialization library was not built or possibly was not built for the
same architecture (32-bit vs
Hi,
I'm trying to understand how to properly use explicit hydrogens in substructure
searches. Below is an example. I would like to find all molecules that
contain my query with hydrogens at the nitrogens, and I thought I was on the
right track ... Why does the first query with the explicit
Hi Markus,
I tried to put together a comprehensible explanation in his gist:
https://gist.github.com/ptosco/1088937ce332bd66c999a2a5fbc855b3
Please also refer to the following threads on the mailing list:
https://sourceforge.net/p/rdkit/mailman/message/29679834/
Hi again,
Since I thought it might be a Colab problem I also posted the question on
Stackoverflow, and got an answer from Oliver Scott
https://stackoverflow.com/questions/58656572/problem-using-addmoleculecolumntoframe-on-google-colab/58690736#58690736
"Seems like this is a problem with all
7 matches
Mail list logo
