On 25/06/2021 02:57, Michal Krompiec wrote:
Hello,
Is it possible to install RDKit on MacOSX in a Python 3.8 environment?
There is no conda binary for 3.8, so I tried homebrew. But the
following gives me an error message (brew doesn't like the
--with-python3 argument):
brew install rdkit
Hello,
I am trying to embed one chemical on another and have them fit as well as
possible given the common substructure. I am (sometimes) having trouble with
chiral centers. It’s automated, so I don’t want to hand-define things. The
position restraints we introduce via ff.AddDistanceConstraint
Hi Michał,
Conda-forge is your solution - you probably checked legacy rdkit channel.
Best,
Maciek
czw., 24 cze 2021, 19:59 użytkownik Michal Krompiec <
michal.kromp...@gmail.com> napisał:
> Hello,
> Is it possible to install RDKit on MacOSX in a Python 3.8 environment?
> There is no conda
There should be a conda binary for mac / python 3.8 with conda-forge, just
follow the first command listed here:
https://www.rdkit.org/docs/Install.html#how-to-install-rdkit-with-conda
On Thu, Jun 24, 2021 at 11:59 AM Michal Krompiec
wrote:
> Hello,
> Is it possible to install RDKit on MacOSX
Hello,
Is it possible to install RDKit on MacOSX in a Python 3.8 environment?
There is no conda binary for 3.8, so I tried homebrew. But the following
gives me an error message (brew doesn't like the --with-python3 argument):
brew install rdkit --with-python3 --without-numpy
So I did just "brew
Hi JP,
the problem is caused by the reaction SMARTS that standardizes
pyridine *N*-oxides
being not very specific and also hitting your molecule, which is not
actually an *N*-oxide but rather a *N*-hydroxypyridinium ion.
I will submit a PR to fix the reaction pattern; in the meantime you can fix
Apologies I took my sweet time to reply, I went down the standardization
rabbit-hole and went through most of the material (thanks Matthew and
Francois, but also links from other notebooks). The recording of the
OpenScience session is excellent and crystal clear as usual Greg. I
enjoyed that.
I
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