Re: [Rdkit-devel] RDKit 2021.x build for Windows with Mingw is broken

2021-07-21 Thread Paolo Tosco
the MinGW build for you too. Cheers, Paolo On Sat, Jul 17, 2021 at 12:29 AM Paolo Tosco wrote: > Hi Thomas, > > Thanks for reporting this. I’ll provide a fix ASAP. > > Cheers, > p. > > > On 16 Jul 2021, at 16:22, Veith, Thomas > wrote: > > > > Hi

Re: [Rdkit-devel] RDKit 2021.x build for Windows with Mingw is broken

2021-07-16 Thread Paolo Tosco
Hi Thomas, Thanks for reporting this. I’ll provide a fix ASAP. Cheers, p. > On 16 Jul 2021, at 16:22, Veith, Thomas wrote: > > Hi *, > > When trying to build RDKit for Windows with the MINGW toolchain, the build > dies during linking: > > [ 49%] Building CXX object > Code/GraphMol/FilePar

Re: [Rdkit-devel] SDF String Generation Include Stereo information

2020-07-29 Thread Paolo Tosco
Hi Emanuel, the RDKit perceives double bond stereochemistry on read, and encodes on write, based on 2D coordinates in the molblock, I put together an example gist here: https://gist.github.com/ptosco/9ffae8814e84bcf189da7663775748e5 I hope that addresses your question , if not feel free to get

Re: [Rdkit-devel] PostgreSQL PGXS-style Makefile, and RDGeneral/export.h: No such file or directory

2020-03-29 Thread Paolo Tosco
Hi Jim, RDGeneral/export.h is generated when you run cmake; it is not part of the distribution. If you do a mkdir build && cd build && cmake .. in the RDKit root directory the file will be generated, then you may copy it in your RDGeneral directory. It is worth mentioning that the PGXS-st

Re: [Rdkit-devel] 2019_03_1b1: lots of undefined references to libboost_iostreams functions

2019-04-06 Thread Paolo Tosco
Hi Gabriele, I believe the problem here is that you built boost without zlib support. In the b2 boost build step, check that zlib is set to "yes" (it will be if the zlib devel package was installed on your machine), otherwise things won't work, as boost_iostreams will be built without zlib sup

Re: [Rdkit-devel] [Rdkit-discuss] Beta of the 2019.03 release available

2019-04-06 Thread Paolo Tosco
, Gianluca Sforna, Ricardo Rodriguez Schmidt, Matt Swain, Paolo Tosco, Ricardo Vianello, 'John-Videogames', 'magattaca', 'msteijaert', 'paconius', 'sirbiscuit' ## Bug Fixes: - PgSQL: fix boolean definitions for Postgresql 11