Re: [Rdkit-discuss] Render deuterium as "D" in Draw.MolToFile

Hi Eric, Unfortunately I don't believe that this is currently possible. It's a good one for us to think about adding to the new drawing code. -greg On Fri, Aug 5, 2016 at 8:34 PM, Eric Smoll wrote: > Hello RDKit users, > > Draw.MolToFile renders isotopes with a prefix. How does one render [2H

[Rdkit-discuss] writing c++ programs using rdkit

Hi all, I have used rdkit from python. But, now I would like to write c++ programs using rdkit. I have scientific linux 6.8. Which has python 2.6. I installed python 2.7 but that doesn't work with sudo previlages. So, I could not install numpy for python 2.7. Numpy was installed for python 2.6 inst

[Rdkit-discuss] Render deuterium as "D" in Draw.MolToFile

Hello RDKit users, Draw.MolToFile renders isotopes with a prefix. How does one render [2H] as "D" in Draw.MolToFile? Best, Eric -- ___ Rdkit-discuss mailing list Rdkit-discuss@l

Re: [Rdkit-discuss] FYI: problems with boost 1.60 and the RDKit

Thanks for that update Gianluca. On Thu, Aug 4, 2016 at 10:22 AM, Gianluca Sforna wrote: > On Wed, Mar 23, 2016 at 6:44 AM, Greg Landrum > wrote: > > Please be aware that a bug in boost 1.60 breaks the RDKit Python wrappers > > with that version of boost. > > Sorry for resurrecting this old thr

[Rdkit-discuss] PGSQL build with cmake and system inchi

Anyone ever tested this combo? I am currently getting: /usr/bin/c++ -fPIC -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -m64 -mtune=generic -m