ADL: Prepare all parameters

Jack Shultz jackygrahamez at gmail.com
Sun Jan 27 17:43:13 PST 2008


There may be an easier way. Not sure if I've handled the tors properly...
I managed to get the basic functionality of prepare_ligand4,
prepare_receptor4 and prepare_gpf4...still trying to get prepare_dpf4

Here is the command line that works on the script bellow
pythonsh prepare_all4.py -l nsc19892.mol2 -r 1tfw.pdb
http://hydrogenathome.org/prepare_all4.py.txt

When I try to include the code for prepare_dpf in this script
http://hydrogenathome.org/prepare_all4_with_dpf.py.txt

I get these errors
Traceback (most recent call last):
  File "prepare_all4.py", line 460, in ?
    dm.set_ligand(ligand_filename)
  File "prepare_all4.py", line 75, in set_ligand
    self.dpo['ndihe']['value'] = self.ligand.parser.keys.count("BRANCH")
AttributeError: Mol2Parser instance has no attribute 'keys'


On Jan 26, 2008 6:26 PM, Jack Shultz <jackygrahamez at gmail.com> wrote:

> I'm interested in developing one script that combines the functionality of
> prepare_ligand4, prepare_receptor4, prepare_gpf4 and prepare_dpf4...that
> way
> I can supply the parameters for all four at once.
> Any logistical issues in doing this?
>
> Jack
> ________________________________________________
> --- ADL: AutoDock List  --- http://autodock.scripps.edu/mailing_list ---
>


More information about the autodock mailing list