Hi Ishan,
No, GNU parallel is not something you can use via an API. However, if you
are looking forward to implement it "inherently", you should read more about
parallel computing and multi threading. I have personally tried OpenMP and
OpenACC with openbabel which didn't work out so well. Still i
I would iterate over the molecules using pybel, calling localopt on each
molecule
http://open-babel.readthedocs.io/en/latest/UseTheLibrary/Python_PybelAPI.html?highlight=pybel#pybel.Molecule.localopt
On Wed, Dec 21, 2016 at 2:01 PM, ishan wrote:
> Dear All,
>
> I have prepared ligands in chemsk
On 12/27/2016 05:23 PM, David Hall wrote:
> I would iterate over the molecules using pybel, calling localopt on each
> molecule
I would run obminimize under htcondor, but I do have 144-core pool here
and access all the way to OSG if I need it. One could fire up hundreds
of ec2 vms running obminimi
