Re: [Open Babel] How to enumerate all possible stereoisomers of a molecule with a not defined stereocenter?

Hi Giovanni, I while ago I wrote this code in Python to enumerate all/undefined chiral centers in a given molecule. It works fairly well, although, you may want to check your structures if you're generating 3D coordinates, since at least the stable version of OpenBabel (2.3.2) has some issues

Re: [Open Babel] How to enumerate all possible stereoisomers of a molecule with a not defined stereocenter?

I think it's possible to write some code to do this using Open Babel. On 8 September 2016 at 08:48, Giovanni Cincilla wrote: > Hi everybody, > Starting from a certain molecule with possibly undefined sp3 stereocenters > (R/S) is it possible to enumerate with OpenBabel all the possible > stereisom

Re: [Open Babel] error: ?std::tr1? has not been declared using #std::tr1::shared_ptr

Hi Riccardo, I don't think it's possible to help you without knowing more about the system you are using to compile openbabel. I just compiled version 2.3.2 successfully on a Linux machine using gcc 4.4.7 and cmake version 2.8.12.2 and boost 1.05.7 (BOOST_VERSION 105700 in version.hpp). Are you

[Open Babel] How to enumerate all possible stereoisomers of a molecule with a not defined stereocenter?

Hi everybody, Starting from a certain molecule with possibly undefined sp3 stereocenters (R/S) is it possible to enumerate with OpenBabel all the possible stereisomers as different molecules? Any help is appreciated. Thanks Gio -- View this message in context: http://forums.openbabel.org/How-to

[Open Babel] error: ‘std::tr1’ has not been declared using std::tr1::shared_ptr

Hi everyone, I saw some potential solutions online, but I found them extremely hard to understand. Could anybody please point me to a potential solution and relevant material to understand how to implement it? Kind regards, Riccardo [ 0%] Building CXX object src/CMakeFiles/openbabel.dir/alia