Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Better InSty kwarg docs #1993

Open
wants to merge 2 commits into
base: main
Choose a base branch
from
Open

Conversation

jamesmkrieger
Copy link
Contributor

We have multiple options for using kwargs so that we can control individual types of interactions or all of them at once, so I updated the docs accordingly

For example, we can do this. The first change (using distDA) just affects H bonds (first entry) and the second change (using distA) affects all of them.

In [1]: from prody import *

In [2]: PDBfile = 'addH_9asd.pdb'

In [3]: atomsRL = parsePDB(PDBfile).select('protein and chain R L')

In [4]: interactions = Interactions()

In [5]: all_interactions = interactions.calcProteinInteractions(atomsRL)

In [6]: [len(ints) for ints in all_interactions]
Out[6]: [50, 6, 0, 6, 4, 60, 5]

In [7]: all_interactions = interactions.calcProteinInteractions(atomsRL, distDA=4)

In [8]: [len(ints) for ints in all_interactions]
Out[8]: [68, 6, 0, 6, 4, 60, 5]

In [9]: all_interactions = interactions.calcProteinInteractions(atomsRL, distA=4)

In [10]: [len(ints) for ints in all_interactions]
Out[10]: [68, 1, 0, 1, 0, 55, 5]

@karolamik13
Copy link
Contributor

That is super useful! Thank you.

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

Successfully merging this pull request may close these issues.

2 participants