From ddea800bc5989a16594cbe2ea6a720844743006d Mon Sep 17 00:00:00 2001 From: wenyan4work Date: Wed, 9 Jul 2025 10:17:35 +0800 Subject: [PATCH] restrict cation and anion --- prolif/interactions/interactions.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/prolif/interactions/interactions.py b/prolif/interactions/interactions.py index f0497b3e..ea1c8eae 100644 --- a/prolif/interactions/interactions.py +++ b/prolif/interactions/interactions.py @@ -200,8 +200,8 @@ class Cationic(Distance): def __init__( self, - cation: str = "[+{1-},$([NX3&!$([NX3]-O)]-[C]=[NX3+])]", - anion: str = "[-{1-},$(O=[C,S,P]-[O-])]", + cation: str = "[+{1-}!$(*~[*-]),$([NX3&!$([NX3]-O)]-[C]=[NX3+])]", + anion: str = "[-{1-}!$(*~[*+]),$(O=[C,S,P]-[O-])]", distance: float = 4.5, ) -> None: super().__init__(lig_pattern=cation, prot_pattern=anion, distance=distance) @@ -239,7 +239,7 @@ class CationPi(Interaction): def __init__( self, - cation: str = "[+{1-},$([NX3&!$([NX3]-O)]-[C]=[NX3+])]", + cation: str = "[+{1-}!$(*~[*-]),$([NX3&!$([NX3]-O)]-[C]=[NX3+])]", pi_ring: tuple[str, ...] = ( "[a;r6]1:[a;r6]:[a;r6]:[a;r6]:[a;r6]:[a;r6]:1", "[a;r5]1:[a;r5]:[a;r5]:[a;r5]:[a;r5]:1",