26 Nov
2008
26 Nov
'08
6:03 p.m.
Hi all
I want to use the 'DOPE' to do the filtering the docking structure of thousands of proteins, and I want to do batch possessing, but the script can only calculate one structure:
from modeller import * from modeller.scripts import complete_pdb
env = environ() env.libs.topology.read(file='$(LIB)/top_heav.lib') env.libs.parameters.read(file='$(LIB)/par.lib')
# Read a model previously generated by Modeller's automodel class mdl = complete_pdb(env, '1acb.pdb')
# Select all atoms in the first chain atmsel = selection(mdl.chains[0])
score = atmsel.assess_dope()
I am not familiar with python, Could you tell me how to do the batch processing in the above script? Thank you very much!