Hi Troels
It's indeed possible.
The wizards are available through the cmd module.
# Initialize
load yourProtein
cmd.wizard("mutagenesis")
cmd.do("refresh_wizard")
# To get an overview over the wizard API:
for i in dir(cmd.get_wizard(): print i
# lets mutate residue 104 to GLN
cmd.get_wizard().set_mode("GLN")
cmd.get_wizard().do_select("104/")
# Select the rotamer
cmd.frame(11)
# Apply the mutation
cmd.get_wizard().apply()
There is alot more you could do inbetween these lines, but this is what
I use it like.
Martin
On 21.08.11 15:56, Troels Emtekær Linnet wrote:
Hi.
I wonder if it is possible to interact with the mutagenesis wizard
from the command line?
I am trying to determine best mutants for FRET labelling, by
predicting the pka value/reactivity for a possible cysteine.
I would like to make a script that loops over the residues in my
protein, change the residue to a cysteine, save the molecule and then
initiate propka <http://pymolwiki.org/index.php/Propka> to get the pka
for the cysteine.
I have googled myself to:
fetch 4ins, async=0
wizard mutagenesis
cmd.get_wizard().do_select("/4ins//A/ASN`18/CB")
cmd.get_wizard().do_pick("/4ins//A/ASN`18/CB")
But I get:
Error: please select an atom, not a bond.
Can someone help here?
Best
Troels
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