I found in the conda-forge meta.yaml file these entries in the build section:
“ - vs2015_runtime 14.0.25420 0
- vs2015_win-64 14.0.25123 h17c34da_3”
And these in the host section:
“ - vc 14 0
- vs2015_runtime 14.0.25420 0”
Additionally, in conda_build_config.yaml:
“c_compiler: vs2015
cxx_compiler: vs2015”
So I installed visual studio 2015 and compiled my program. The cl command for
the x86_amd64 gives this information:
“Microsoft (R) C/C++ Optimizing Compiler Version 19.00.24215.1 for x64”
The program can be compiled and linked correctly against openbabel, but I
cannot find the force field.
I also tried with newer visual studios but had the same problem.
Asim
From: Noel O'Boyle
Sent: Thursday, September 26, 2019 4:10 PM
To: Asem Alenaizan
Cc: [email protected]
Subject: Re: [Open Babel] Using Openbabel with a New Package
Were those conda packages built with the same compiler?
On Thu, 26 Sep 2019, 21:05 Asim Alenaizan, <[email protected]> wrote:
I do not compile Open Babel. I use the pre-compiled library provided in
conda-forge. And yes, the binaries work if I set BABEL_DATADIR to the correct
path.
Asim
On Thu, Sep 26, 2019 at 3:52 PM Noel O'Boyle <[email protected]> wrote:
When you compile Open Babel, do the binaries work? e.g. "obabel -:CCCC -omol
--gen3d"
Regarding 3.0 versus 2.4.1, the release is imminent. Whether you wait or not,
is up to you.
- Noel
On Thu, 26 Sep 2019 at 17:54, Asem Alenaizan <[email protected]> wrote:
Hello,
We are currently working on developing a package for predicting the structure
of proto-nucleic acids. In this program, users can input arbitrary backbone
structure and other parameters. Then, the program performs a conformational
search over the dihedral angles of the backbone to predict whether the given
backbone can be used to form a stable nucleic acid structure. We use the C++
OpenBabel API for all the manipulation of the molecule and computation of the
energies. Additionally we have a python wrapper that uses pybind11 and a
graphical user interface that uses Jupyter notebook.
The program is hosted at https://github.com/alenaizan/pnab. I managed to make
the program work in Linux and Mac but I have repeatedly failed to make it work
in Windows. This is one of last remaining issues that I need to implement
before we officially release the software. I always get the error that force
fields cannot be found, even though I set the BABEL_DATADIR environment
variable to the appropriate data folder. Neither Linux nor Mac requires the
manual setting of BABEL_DATADIR if I install openbabel through conda. I use the
openbabel 2.4.1 package available in conda-forge and the 2019 visual studio
build tools. I appreciate some help on how to fix this issue.
On another note, I noticed that the alpha release of openbabel 3.0.0 has been
announced. What is the expected timeline for the release of a stable version,
and is it necessary for our program to wait until openbabel 3 is released?
Regards,
Asem
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