Hi,
I use Open Eye for some of my work and wanted to use it directly in PP.
Here is the Omega component (to generate 3D conformers).
The component runs only on server and on one core. But it can give ideas for other persons to integrate different softwares and other Open Eye components (Babel is very similar for example).
Moreover if some of you know how to parallelize the protocol it would be really great!
Compare to the OpenEye Name to Structure component, well, most of the staff is removed![Smiler]()
. So it may be an issue but for a small amount of data, and conformations it works.
However I would recommend, if possible, to run on a cluster. A way may be to use the run with ssh, and copy file using ssh.
And the output can be the input for other Open Eye software (surprisingly FRED accepts Omega sdf with no problem , but Pipeline Pilote 3D conformers do not work - the molecules are small).
Jeremy
I use Open Eye for some of my work and wanted to use it directly in PP.
Here is the Omega component (to generate 3D conformers).
The component runs only on server and on one core. But it can give ideas for other persons to integrate different softwares and other Open Eye components (Babel is very similar for example).
Moreover if some of you know how to parallelize the protocol it would be really great!
Compare to the OpenEye Name to Structure component, well, most of the staff is removed
However I would recommend, if possible, to run on a cluster. A way may be to use the run with ssh, and copy file using ssh.
And the output can be the input for other Open Eye software (surprisingly FRED accepts Omega sdf with no problem , but Pipeline Pilote 3D conformers do not work - the molecules are small).
Jeremy
