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removeHeterogens() returns the Residues that were removed #316

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Nov 4, 2024
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removeHeterogens() returns the Residues that were removed #316

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5 changes: 5 additions & 0 deletions pdbfixer/pdbfixer.py
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Original file line number Diff line number Diff line change
Expand Up @@ -1332,6 +1332,10 @@ def removeHeterogens(self, keepWater=True):
keepWater : bool, optional, default=True
If True, water molecules will not be removed.

Returns
-------
a list of Residue objects that were removed

Examples
--------

Expand All @@ -1355,6 +1359,7 @@ def removeHeterogens(self, keepWater=True):
modeller.delete(toDelete)
self.topology = modeller.topology
self.positions = modeller.positions
return toDelete

def addMissingHydrogens(self, pH=7.0, forcefield=None):
"""Add missing hydrogen atoms to the structure.
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