From b70034fb654c42e5be93f4c79ef2fcc06b7775ba Mon Sep 17 00:00:00 2001 From: Philipp Rehner Date: Sun, 17 Mar 2024 12:09:47 +0100 Subject: [PATCH] remove restriction on associating groups --- parameters/pcsaft/sauer2014_smarts.json | 6 ++---- 1 file changed, 2 insertions(+), 4 deletions(-) diff --git a/parameters/pcsaft/sauer2014_smarts.json b/parameters/pcsaft/sauer2014_smarts.json index d973f6b31..3c5c901fd 100644 --- a/parameters/pcsaft/sauer2014_smarts.json +++ b/parameters/pcsaft/sauer2014_smarts.json @@ -94,12 +94,10 @@ }, { "group": "OH", - "smarts": "[$([OH][CX4H2])]", - "max": 1 + "smarts": "[$([OH][CX4H2])]" }, { "group": "NH2", - "smarts": "[$([NH2][C,c]);!$([NH2][CH3])]", - "max": 1 + "smarts": "[$([NH2][C,c]);!$([NH2][CH3])]" } ] \ No newline at end of file