Skip to content

Fix hydrophobic#2108

Closed
jamesmkrieger wants to merge 167 commits intoprody:mainfrom
jamesmkrieger:fix_hydrophobic
Closed

Fix hydrophobic#2108
jamesmkrieger wants to merge 167 commits intoprody:mainfrom
jamesmkrieger:fix_hydrophobic

Conversation

@jamesmkrieger
Copy link
Copy Markdown
Contributor

fixes #2107

Now we get 57 hydrophobic interactions instead of 30 for this pdb and the pair of interest is included:

In [1]: from prody import *

In [2]: ag = parsePDB('DE_pd_15_0_dldesign_2_merged_af2pred.pdb')
@> 1637 atoms and 1 coordinate set(s) were parsed in 0.02s.

In [3]: x = calcHydrophobic(ag)
...
@>      VAL35    A       CG2_56914s  <--->      LEU54    A       CD1_856     3.5     8.4
...
@> Number of detected hydrophobic interactions: 57.

In [5]: interactions = Interactions()

In [6]: all_ints = interactions.calcProteinInteractions(ag)
...
@> Number of detected hydrophobic interactions: 57.
@> Lack of cysteines in the structure.
@> Number of detected disulfide bonds: 0.

In [7]: interactions.getInteractions(selection='resid 54', selection2='resid 35')
Out[7]: 
[[],
 [],
 [],
 [],
 [],
 [['VAL35', 'CG2_569', 'A', 'LEU54', 'CD1_856', 'A', 3.494, 8.4201]],
 []]

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.

1 participant