Re: [Open Babel] Smaller static OB for py2exe?

2014-12-01 Thread Mathias Laurin
On 30 Nov 2014, at 13:01, Noel O'Boyle wrote: > Did you compile the static _pyd yourself? If so, you could easily > alter the OB code to only include those plugins you wish. Yes, I compiled under MSYS. I tried editing the CMakeLists.txt files as written on the website but compilation of `src/pl

Re: [Open Babel] Smaller static OB for py2exe?

2014-11-30 Thread Mathias Laurin
files` to 3 (don't bundle) and it copied `_openbabel.pyd` that is ~110 MB (nonshared). (shared) `libopenbabel.dll` + `libinchi.dll` + `plugin_ops` are less than half as large. Mathias >> On Nov 28, 2014, at 7:03 AM, Mathias Laurin wrote: >> >> Hi, >> >> >

[Open Babel] Smaller static OB for py2exe?

2014-11-28 Thread Mathias Laurin
Hi, I am including Open Babel in a Python program of mine that I distribute as an exe file to Windows users thanks to py2exe. I actually only need support for about 15 formats and gen2D. I found I could distribute the shared version with the OB plugins I need but that requires users to set BABEL

[Open Babel] Smaller static OB for py2exe?

2014-11-28 Thread Mathias Laurin
Hi, I am including Open Babel in a Python program of mine that I distribute as an exe file to Windows users thanks to py2exe. I actually only need support for about 15 formats and gen2D. I found I could distribute the shared version with the OB plugins I need but that requires users to set BABEL

Re: [Open Babel] Compiling for x64 Windows 7: few errors to go... no idea how to proceed.

2014-11-22 Thread Mathias Laurin
> My only remaining issue is how to install the python bindings for this newly > built set. I have not found instructions for how to perform that last task > to get me where I want to be. > > In theory, you need to call cmake with -DPYTHON_BINDINGS=ON -DRUN_SWIG=ON -DSWIG_DIR=/bin The last

Re: [Open Babel] SVG draws unwanted extra hydrogens

2014-10-01 Thread Mathias Laurin
hem. 1999 pp. 313-398 [2] http://vibeplot.sf.net Best regards Mathias Laurin On 26 Sep 2014, at 14:53, Lee-Ping Wang wrote: > Hi everyone, > > Thanks for the suggestions – I realize that by starting with the SMILES > string and not the 3D structure I might have caused some confusi

Re: [Open Babel] vibrational info missing from g03 file

2013-06-11 Thread Mathias Laurin
Dear Chris, >> It seems that I am missing the vibrational data from Gaussian g03 files >> now, although it was present under Open Babel 2.3.0. > > I could not find the files in the OrbiMol database and have used files > from the NIST site referenced below. > > On Windows 7 and with versions 2.3

Re: [Open Babel] vibrational info missing from g03 file

2013-05-27 Thread Mathias Laurin
Dear Chris, >> It seems that I am missing the vibrational data from Gaussian g03 files >> now, although it was present under Open Babel 2.3.0. > > I could not find the files in the OrbiMol database and have used files > from the NIST site referenced below. > > On Windows 7 and with versions 2.3

[Open Babel] vibrational info missing from g03 file

2013-05-25 Thread Mathias Laurin
Dear all, I have compiled Open Babel rev 5063 with Python bindings and no GUI on Windows XP under MSYS/MinGW. It seems that I am missing the vibrational data from Gaussian g03 files now, although it was present under Open Babel 2.3.0. I am using input files from the OrbiMol database http://www

[Open Babel] vibrational info missing from g03 file

2013-05-24 Thread Mathias Laurin
Dear all, I have compiled Open Babel rev 5063 with Python bindings and no GUI on Windows XP under MSYS/MinGW. It seems that I am missing the vibrational data from Gaussian g03 files now, although it was present under Open Babel 2.3.0. I am using input files from the OrbiMol database http://www