Re: [Rdkit-discuss] where to find I-State of atoms

This book >>> http://onlinelibrary.wiley.com/book/10.1002/9783527613106 <<< that look like a bible. Best regards, GMR > On 14 Oct 2016, at 19:28, Guillaume GODIN > wrote: > > ​Dear All, > > I'm looking for the definition & values of the atomic "I-State" used in > Dragon for RDF, MORSE

Re: [Rdkit-discuss] Is there someone who manages to compile rdkit Release_2020_03_4 from sources on a Mac?

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 https://github.com/rdkit/rdkit/archive/Release_2020_03_4.t

[Rdkit-discuss] EmbedMultipleConfs - Maybe a bug in Stereocenter Preservation?

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

Re: [Rdkit-discuss] EmbedMultipleConfs - Maybe a bug in Stereocenter Preservation?

x27;S'), (7, 'R'), (8, 'R'), (9, 'S'), (10, 'S'), (11, 'R'), (12, 'S'), (16, 'S'), (22, 'R')] [(1, 'R'), (3, 'R'), (4, 'S'), (7, 'R'), (8, 'R'), (9, 'S'), (

Re: [Rdkit-discuss] EmbedMultipleConfs - Maybe a bug in Stereocenter Preservation?

>: > problem: [((11, 'S'), (11, 'R'))] > problem: [((15, 'R'), (15, 'S'))] > problem: [((5, 'S'), (5, 'R')), ((11, 'S'), (11, 'R'))] > > I will see if I can track the problem down and

[Rdkit-discuss] A small tutorial for RDKit and emscripten

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

Re: [Rdkit-discuss] rdkit and emscripten

Hello Guillaume, you have a vector of unsigned int "SparseIntVect” 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 using stringst

Re: [Rdkit-discuss] rdkit and emscripten

ENSt3__112basic_stringIcNS0_11char_traitsIcEENS0_9allocatorIcibPNS0_3mapIS6_S6_NS0_4lessIS6_EENS4_INS0_4pairIKS6_S6_EE > > > warning: unresolved symbol: _ZTIN5RDKit5ROMolE > > > > > > Do you have any suggestions to solve that ? > >

Re: [Rdkit-discuss] rdkit and emscripten

gt; MOBILE +41 (0)79 536 1039 > Firmenich SA > RUE DES JEUNES 1 | 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

Re: [Rdkit-discuss] reproduce this method to obtain graph using RDkit

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 l

Re: [Rdkit-discuss] Compiling git rdkit

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 > [ 29%] Building CXX object > Co

Re: [Rdkit-discuss] Stereochemistry question

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 theory

Re: [Rdkit-discuss] Stereochemistry question

l.[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 > mailto:gmranda...@gmail.com>> wrote: > Dear

Re: [Rdkit-discuss] Stereochemistry question

:44, Jean-Marc Nuzillard > 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 their three identical phenyl groups on t

Re: [Rdkit-discuss] Boost 1.61 and the RDKit work together.

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 meant "problem with the R