From 41f168a71995edcb0456e442a8ec394da72e4b57 Mon Sep 17 00:00:00 2001 From: davidlmobley Date: Mon, 9 Nov 2015 14:56:57 -0800 Subject: [PATCH] Fixing version string in database.txt. --- database.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/database.txt b/database.txt index dedca85f..24d1c174 100644 --- a/database.txt +++ b/database.txt @@ -1,4 +1,4 @@ -#Hydration free energy database v0.31, 9/25/2014. +#Hydration free energy database v0.32, 9/29/2015. #Semicolon-delimited text file with fields in the following format: # compound id (and file prefix); SMILES; iupac name (or alternative if IUPAC is unavailable or not parseable by OEChem); experimental value (kcal/mol); experimental uncertainty (kcal/mol); Mobley group calculated value (AMBER/GAFF) (kcal/mol); calculated uncertainty (kcal/mol); experimental reference (original or paper this value was taken from); calculated reference; PubChemID; Nickname; text notes. mobley_1017962; CCCCCC(=O)OC; methyl hexanoate; -2.49; 0.60; -3.02; 0.03; 10.1021/ct050097l; 10.1021/ct800409d; 7824; methyl hexanoate; Experimental uncertainty not presently available, so assigned a default value.