What functions are available to manipulate the Reaction Design ?

Case number:845813-2009887
Topic:Game: Tools
Opened by:Bletchley Park
Status:Open
Type:Question
Opened on:Friday, June 26, 2020 - 05:20
Last modified:Monday, June 29, 2020 - 16:20

What functions are available to manipulate the Reaction Design ?

Dont tell me to run help() please,I am looking for *documentation*.

(Fri, 06/26/2020 - 05:20  |  2 comments)


jeff101's picture
User offline. Last seen 11 hours 42 min ago. Offline
Joined: 04/20/2012
Groups: Go Science
It would help to have LUA functions like below:

opts=options_available()
make_ligand(vals)
res=options_in_use()

In the above, opts is a list of integers,
one integer for each slider in the Reaction
Design Tool. Each integer is the # of options
available in that particular slider.

Next, vals is a list of integers indicating 
which option to pick for each slider. When
make_ligand() runs, the reactacts listed in
vals are combined to make the ligand.

Finally, res is a list of integers indicating
which options were chosen for each slider to
make the present ligand. res can have the 
same values that vals can have.

In Puzzle 1855, for example, there are 4
sliders: a horizontal one at the top with
just 1 option, then 3 vertical ones with
6 15 and 2 options respectively from left
to right. For Puzzle 1855, opts would
be 4 integers (1 6 15 2), and vals & res
could have 1x6x15x2=6x30=180 different 
combinations from (1 1 1 1) to (1 6 15 2).
jeff101's picture
User offline. Last seen 11 hours 42 min ago. Offline
Joined: 04/20/2012
Groups: Go Science
It would also help to have a LUA 
command like structure.GetAtom() 
to list the atom type for any atom 
in the ligand. For more details, see 
https://fold.it/portal/node/997504 &
https://fold.it/portal/node/2005209
Sitemap

Developed by: UW Center for Game Science, UW Institute for Protein Design, Northeastern University, Vanderbilt University Meiler Lab, UC Davis
Supported by: DARPA, NSF, NIH, HHMI, Amazon, Microsoft, Adobe, RosettaCommons