Dear open babel users,I'm adding hydrogens in python script using pep.OBMol.AddHydrogens(False, True, 7) function (where pep is pybel molecule). But after saving this to PDB file I've got a problem: all hydrogens are written AFTER all heavy atoms, but I don't want this. I'd like to have common repr
On Tue, Jul 31, 2012 at 6:12 AM, Чугунов Антон wrote:
> Dear open babel users,
> I'm adding hydrogens in python script using pep.OBMol.AddHydrogens(False,
> True, 7) function (where pep is pybel molecule). But after saving this to
> PDB file I've got a problem: all hydrogens are written AFTER all
Hi OB folks,
I am brand new to OpenBabel and I`m trying to learn how to use the
conformerSearch in OB. However, I am finding some odd results and
would like to hear from you about hints on how to generate multiple
conformers using OB.
Below there is a piece of my C++ code. The code compiles fine.
Hi,
On Tue, Jul 31, 2012 at 7:22 PM, Alessandro Nascimento
wrote:
> Hi OB folks,
> I am brand new to OpenBabel and I`m trying to learn how to use the
> conformerSearch in OB. However, I am finding some odd results and
> would like to hear from you about hints on how to generate multiple
> conform
This is very helpful - thank you!
I was able to make a static libopenbabel on OS X 10.5 with eigen3 and
edited plugin.cpp.
Unfortunately there seem to be more problems with MinGW build - I'm
getting the following error - perhaps someone knows what to do:
[ 79%] Built target openbabel
[ 79%] Built
Answering my own email - it seems if I surround lines 303 and 304 in
tools/obabel.cpp with:
#if defined(USING_DYNAMIC_LIBS)
...
#endif
I will get everything compiling nicely in MinGW.
Would it be possible to commit it to svn?
Igor
On Tue, 2012-07-31 at 17:16 -0400, Filippov, Igor (NIH/NCI) [
Hi,
On Tue, Jul 31, 2012 at 11:50 PM, Igor Filippov [Contr]
wrote:
> Answering my own email - it seems if I surround lines 303 and 304 in
> tools/obabel.cpp with:
>
> #if defined(USING_DYNAMIC_LIBS)
> ...
> #endif
>
> I will get everything compiling nicely in MinGW.
> Would it be possible to com
