To whom this may concern,
I am trying to compile openbabel on Mac OS Catalina with the gcc compiler and I
am getting errors with the cmake and make commands. I have Xcode installed so
the command lines should be available unless there is something missing. Would
you mind being of assistance wit
Hi Justice,
It looks like CMake is not part of Xcode. You can just download and install
it separately from https://cmake.org/download/.
When you run this, it will create the Makefile that "make" will use.
Regards,
- Noel
On Tue, 7 Jan 2020 at 14:24, Justice Calderon wrote:
> To whom this may
Hello everyone,
I'm trying to generate some mopac files with some specified key words from
smiles. In obabel in the command line I use the following code for instance:
*obabel -:"C=C(C)CCC" -xk "SYMMETRY PM7 UHF STATIC" -omop -OE1.mop --gen3D*
Now I'm trying to reproduce this in Pybel. SO far I h
Hi Markus,
In the world of Open Babel, "gen3d" is an 'operation' rather than an input
or output option. These are only triggered when using
OBConversion::Convert, which is not very friendly for Python use (we should
do something about this). Anyway, you just need to trigger the operation
yourself
Hi Noel,
thank you very much!
Unfortunately I got an error when I tried the FindPlugin() function.
Code:
*import pybel# Set up converterconv =
pybel.ob.OBConversion()conv.SetOutFormat("mop")conv.AddOption("k",
conv.OUTOPTIONS, "SYMMETRY PM7 UHF STATIC")conv.Convert()gen3d =
openba
Sorry, FindType().
On Tue, 7 Jan 2020, 20:38 Markus Grimm via OpenBabel-discuss, <
openbabel-discuss@lists.sourceforge.net> wrote:
> Hi Noel,
>
> thank you very much!
>
> Unfortunately I got an error when I tried the FindPlugin() function.
>
> Code:
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> *import pybel#
