I just found my answer for the forcefield setting in an earlier post.
I should use "--ff" instead of "-ff". But still, if there is a proper way
to set up the environment variables, I would be interested to know.
LIng
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Good afternoon,
I installed Openbabel on my Windows 7 laptop. I could minimize a molecule by
obabel input.sdf -O output.sdf --minimize
but when I tried to use a different forcefield by
obabel input.sdf -O output.sdf --minimize -ff MMFF94
or "-ff Ghemical" or "-ff MMFF94s" it complains that
Hello folks,
obabel freezes when I tried to add hydrogens to a molecule.
Upon typing
obabel input.mol -h -o mol -O output.mol
obabel hangs, and there are only 3 lines in the output file (output.mol).
However,
obabel input.mol -h -o mol2 -O output.mol2
runs fine, as does
obabel input.mol -o
gt;> "C/C++" >> "General", then
edit the first entry which is "Additional Include Directories".
However, I have not figured out how to refer to the dll (I suppose
it is the openbabel-2.dll ?) on MSVC. How can I refer to the dll
in MSVC?
Many thanks for your help!
I see. But even if I just type "obminimize", it says the following:
forcefields is not a recognized plugin type. Those with instances of
sub-types loaded are:
formats
ops
So apparently something is missing.
I do have Eigen-3.1.2. The following are the other optional packages that I
used when com
Indeed as Noel suggested, getting PkgConfig on Cygwin solved the problem. I
did not have to uninstall the CMake for Windows.
However, after I've successfully compiled and installed openbabel-2.3.2, the
forcefields are still not working. e.g., obenergy does not work, complaining
that it "could not
Good to know.
But what about the library at Tools/openbabel/install/lib/libopenbabel.dll.a
? This (rather than the cygopenbabel-4.dll) is afterall the "officially"
sanctioned library at the Quickstart Example
(http://openbabel.org/docs/current/UseTheLibrary/CppExamples.html)
Why did it not work?
Yes, it works now after I have added cygopenbabel-4.dll to the PATH. Many
thanks Noel!
For a smoother experience moving forward, is it that I should use MSVC++
when I follow the Quickstart example (or write other C++ programs)? Or
perhaps I should have changed some settings when making my OpenBabe
g complaint:
example.exe: error while loading shared libraries: cygopenbabel-4.dll:
cannot open shared object file: No such file or directory
More details are given below. Any idea?
Ling Chan
I am using Cygwin on a Windows 7 l
