Dear Francois,
I was able to build rdkit 2020_03_4 on my macbook air without any problem.
I have modified only the source url and the relative SHA checksum of the
current rdkit formula.
No other modifications are required.
==> Downloading
Dear Greg,
Thanks for your update.
I would also notify that in osx-homebrew, there is still boost 1.60.0.
Best regards,
Marco
> On 01 Jun 2016, at 09:35, Greg Landrum wrote:
>
> Yes, 1.60 has the bug discussed in that thread (there's a typo in my last
> message, I
:44, Jean-Marc Nuzillard <jm.nuzill...@univ-reims.fr>
> wrote:
>
> Le 11/03/2016 10:38, Giuseppe Marco Randazzo a écrit :
>> An example can be the case of this isomerism is given by
>> triphenylphosphorane (Witting reagents).
>
> Wittig reagents with
of bonds as being chiral.[1]
>
> -greg
> [1] There's an argument to be made here about the best way to represent
> atropisomers, but that's for a different discussion
>
>
> On Fri, Mar 11, 2016 at 9:22 AM, Giuseppe Marco Randazzo
> <gmranda...@gmail.com <mailto:gmran
Dear Greg,
as i know from organic/inorganic and physical chemistry courses a
stereochemistry like that is unreal and i think it’s a bug of the pubchem
depiction generator.
Atoms can be chiral.
Bonds are not chiral.
Why bonds are not chiral? The answer is given by the molecular orbital
Are you using homebrew?
> On 23 Feb 2016, at 14:17, Paul Emsley wrote:
>
>
> Using:
> Apple LLVM version 6.1.0 (clang-602.0.49) (based on LLVM 3.6.0svn)
> Target: x86_64-apple-darwin14.5.0
>
> and boost_1_54_0:
>
> Scanning dependencies of target testMatCalc
> [
The graph it’s a simple adjacency matrix (square matrix) which is able to represent the connectivity of the molecule.The element of this matrix are the atoms which can be connected. If you have a simple smile like c1c1 this means that your molecule is a ring of six atoms (6*c), and the small
| CASE POSTALE 239 | CH-1211 GENEVE 8
De : Guillaume GODIN
Envoyé : mardi, 12. mai 2015 18:01
À : Giuseppe Marco Randazzo
Cc : rdkit-discuss@lists.sourceforge.net
Objet : RE:[Rdkit-discuss] rdkit and emscripten
Dear Marco,
I find a solution!
I prepare a github to explain it
best
Hello Guillaume,
you have a vector of unsigned int SparseIntVectboost::uint32_t” which is a
vector of unsigned int.
Looking at the C++ public member function you can find “getVal(int index)”
which give to you the correspondent bit as integer value.
So, you can iterate and convert to a string
3645
MOBILE +41 (0)79 536 1039
Firmenich SA
RUE DES JEUNES 1 | CASE POSTALE 239 | CH-1211 GENEVE 8
De : Giuseppe Marco Randazzo [gmranda...@gmail.com]
Envoyé : mardi, 12. mai 2015 10:36
À : Guillaume GODIN
Cc : rdkit-discuss@lists.sourceforge.net
Objet : Re: [Rdkit-discuss
Hello world,
based on the post of Noel
http://baoilleach.blogspot.ch/2015/02/cheminformaticsjs-rdkit.html
i wrote a more complete tutorial to embed rdkit with js.
http://gmrand.blogspot.ch/2015/03/howto-install-rdkit-and-emscripten-on.html
: [((5, 'S'), (5, 'R')), ((11, 'S'), (11, 'R'))]
I will see if I can track the problem down and fix it.
Best,
-greg
On Sat, Jan 10, 2015 at 7:30 PM, Giuseppe Marco Randazzo
gmranda...@gmail.com mailto:gmranda...@gmail.com wrote:
Hello Greg,
and hello to all other developers
Hello Greg,
and hello to all other developers.
Thanks for this nice package that i enjoy and i love a lot!!! So.. i’ve noticed
maybe a bug in the stereocenter preservation when more conformer are generated
with “EmbedMultipleConfs”
Here my example with a simple steroid alpha cortolone.
Is
13 matches
Mail list logo