From d0c6234fed7d45227fcf9309cb6dc0854d17e647 Mon Sep 17 00:00:00 2001 From: Christoph Helma Date: Sun, 28 Feb 2016 16:00:15 +0100 Subject: physchem calculation and storage in compouds --- lib/unique_descriptors.rb | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) (limited to 'lib/unique_descriptors.rb') diff --git a/lib/unique_descriptors.rb b/lib/unique_descriptors.rb index 03a9b08..8341a67 100644 --- a/lib/unique_descriptors.rb +++ b/lib/unique_descriptors.rb @@ -24,7 +24,7 @@ UNIQUEDESCRIPTORS = [ "Cdk.ALOGP", #Calculates atom additive logP and molar refractivity values as described by Ghose and Crippen and "Cdk.APol", #Descriptor that calculates the sum of the atomic polarizabilities (including implicit hydrogens). "Cdk.AcidicGroupCount", #Returns the number of acidic groups. - "Cdk.AminoAcidCount", #Returns the number of amino acids found in the system + #"Cdk.AminoAcidCount", #Returns the number of amino acids found in the system #"Cdk.AromaticAtomsCount", #Descriptor based on the number of aromatic atoms of a molecule. #"Cdk.AromaticBondsCount", #Descriptor based on the number of aromatic bonds of a molecule. #"Cdk.AtomCount", #Descriptor based on the number of atoms of a certain element type. -- cgit v1.2.3