Yes, we all love ref 57.
-
| Markus Sitzmann
| markus.sitzm...@gmail.com
> On 22. Mar 2019, at 20:39, Andrew Dalke wrote:
>
> Hi RDKit users,
>
> This week I submitted a paper about chemfp for publication. I also submitted
> a preprint on ChemRxiv,
Hi RDKit users,
This week I submitted a paper about chemfp for publication. I also submitted
a preprint on ChemRxiv, which was just accepted.
For those interested, it's at
https://chemrxiv.org/articles/The_Chemfp_Project/7877846 .
It's a rather long paper as it covers many aspects about the
It is possible to draw high-quality image for a set of compounds.
I am trying to use the panda tool using the FrameToGridImage function.
rdkit.Chem.PandasTools.FrameToGridImage(frame, column=’ROMol’,
legendsCol=None, **kwargs)
But using it with the “useSVG=True” keyword is throwing an error.
Thank you, Paolo!
That was not obvious for me how RDKit manage hydrogens in this case.
Pavel.
On 22/03/2019 12:15, Paolo Tosco wrote:
Hi Pavel,
After you have first called AddHs(), all hydrogens in your molecule
are now in the molecule graph as real atoms, and there are no more
Hi Pavel,
After you have first called AddHs(), all hydrogens in your molecule are
now in the molecule graph as real atoms, and there are no more
implicit/explicit Hs .
Therefore, when you call RemoveAtom(), you are removing a real atom from
the molecule graph, and the implicit/explicit H
Hello,
I encountered with an issue which I cannot understand and solve. This
might be a bug or a feature. After removal of some specific hydrogens I
could not add them back. Is it expected behavior or should I create an
issue on github?
print(' load mol ')
m =
6 matches
Mail list logo
