> Hello Marcus, the problem we are facing is that we need to run scripts on > many molecules and we thought writing a script in python which would loop > through all the molecules would really help us but what happened is we > installed avogadro on a machine which cant bring up the graphic mode i.e., if > we try to trigger the graphics the execution stops there. We installed > avogadro on that machine because it has computational power which is require > to perform our calculations. Openbabel supports some operations we want. But > I am not sure if openbabel will suffice all our requirements.
I'm pretty sure Open Babel and/or Pybel can do everything you require. All force field minimizations, charge assignments, conformer searching in Avogadro are done through libopenbabel. You can, of course, easily script Open Babel in python. http://openbabel.org/wiki/Python http://openbabel.org/docs/2.3.1/UseTheLibrary/Python_Pybel.html Hope that helps, -Geoff --- Prof. Geoffrey Hutchison Department of Chemistry University of Pittsburgh tel: (412) 648-0492 email: [email protected] web: http://hutchison.chem.pitt.edu/ ------------------------------------------------------------------------------ Virtualization & Cloud Management Using Capacity Planning Cloud computing makes use of virtualization - but cloud computing also focuses on allowing computing to be delivered as a service. http://www.accelacomm.com/jaw/sfnl/114/51521223/ _______________________________________________ Avogadro-devel mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/avogadro-devel
