[Open Babel] Open Babel Gasteiger partial charges and the -p option

2018-06-18 Thread MichaelSmith
Hi, According to the 2006 J Comput Chem paper describing Autodock 4, OpenBabel was used to add hydrogens and assign Gasteiger charges to the protein and ligands that were used as the training set to calibrate the force field. I just want to ask whether the -p option in OB was used to do this (wher

[Open Babel] Error on installing openbabel-2.4.1

2018-06-18 Thread Yang, Chengxi
Dear Openbabel Stuff, I am having trouble installing openbabel-2.4.1 with C# binding. Specifically, after the *Cmake* step, I run *make install*, then the error happens. At the end of the installation, it says: [100%] *Linking CXX executable ../bin/test_runner* [100%] Built target test_runner [

Re: [Open Babel] Error on installing openbabel-2.4.1

2018-06-18 Thread Noel O'Boyle
The code is targeting the Windows .NET platform. Try altering the appropriate lines in scripts/CMakeLists.txt so that the command-line parameters are appropriate for Mono. For example, trying openbabel-mono.i instead of openbabel-csharp.i. Also try "-target:library" instead of "/target:library", an