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Changes suggested by James K. in protein-ligs interactions
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karolamik13 committed Oct 27, 2023
1 parent 07a7bd7 commit ab1c13b
Showing 1 changed file with 6 additions and 5 deletions.
11 changes: 6 additions & 5 deletions prody/proteins/interactions.py
Original file line number Diff line number Diff line change
Expand Up @@ -2022,14 +2022,15 @@ def listLigandInteractions(PLIP_output, **kwargs):
:type PLIP_output: PLIP object obtained from calcLigandInteractions()
:arg output: parameter to print the interactions on the screen
while analyzing the structure
:type output: 'info'
while analyzing the structure (True | False)
by default is False
:type output: bool
Note that five types of interactions are considered: hydrogen bonds, salt bridges,
pi-stacking, cation-pi, hydrophobic and water bridges."""

Inter_list_all = []
output = kwargs.pop('output', None)
output = kwargs.pop('output', False)

for i in PLIP_output.all_itypes:
param_inter = [method for method in dir(i) if method.startswith('_') is False]
Expand Down Expand Up @@ -2068,7 +2069,7 @@ def listLigandInteractions(PLIP_output, **kwargs):

Inter_list_all.append(Inter_list)

if output == 'info':
if output == True:
LOGGER.info("%3s%12s%10s%20s%8s <---> %6s%10s%6s%10s%16s" % ('#','Type','Residue','Atoms','Chain','','Ligand','Atoms','Chain','Distance/Angle'))
for nr_k,k in enumerate(Inter_list_all):
if k[0] == 'watBridge':
Expand Down Expand Up @@ -3836,7 +3837,7 @@ def getLigandInteractionsNumber(self, **kwargs):
:arg types: Interaction types can be included (True) or not (False).
by default is True.
:type types: str
:type types: bool
"""

types = kwargs.pop('types', True)
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