[Rdkit-discuss] assign E/Z information to double bond and write to SMILES

2016-04-12 Thread Rafal Roszak
Hello, Is there any way to assign information about double bond configuration (E or Z) and export the structure (with E/Z information) as a SMILES? I want to find the most stable E/Z-isomer for given SMILES and I wonder to know how much RDKit can help me. Regards, Rafal --

Re: [Rdkit-discuss] [Rdkit-devel] Beta of Q1 2016 release now up

2016-04-12 Thread Gianluca Sforna
On Tue, Apr 12, 2016 at 11:51 AM, Gianluca Sforna wrote: > On Mon, Apr 11, 2016 at 1:20 PM, Greg Landrum wrote: >> This could be the issue fixed by this PR from Matt Swain: >> https://github.com/rdkit/rdkit/pull/856 > > Yeah, that's it. Thanks! But no joy still [ 36%] Building CXX object C

[Rdkit-discuss] DLL load failed error

2016-04-12 Thread Peter Hunt
Dear All, I'm trying to install and run the latest RDKit version (2015_03_1) for Python 2.7 and 32bit windows OS running Win10 from SourceForge. I'm running into the "ImportError: DLL load failed: %1 is not a valid Win32 application" and the links on the RDKit/docs/install.html for Win7 are not

Re: [Rdkit-discuss] [Rdkit-devel] Beta of Q1 2016 release now up

2016-04-12 Thread Gianluca Sforna
On Mon, Apr 11, 2016 at 1:20 PM, Greg Landrum wrote: > This could be the issue fixed by this PR from Matt Swain: > https://github.com/rdkit/rdkit/pull/856 Yeah, that's it. Thanks! -- Gianluca Sforna http://plus.google.com/+gianlucasforna - http://twitter.com/giallu Tinker Garage - http://tin