From 6c8aca90eb2cb1bcf1ff39afcdfccbde1f61006d Mon Sep 17 00:00:00 2001 From: Jacob Durrant Date: Fri, 1 May 2020 21:54:22 -0400 Subject: [PATCH] Updated version to 1.2.3. --- CHANGES.md | 4 ++-- README.md | 4 ++-- dimorphite_dl.py | 2 +- 3 files changed, 5 insertions(+), 5 deletions(-) diff --git a/CHANGES.md b/CHANGES.md index def1789..de0757f 100644 --- a/CHANGES.md +++ b/CHANGES.md @@ -1,8 +1,8 @@ Changes ======= -WIP ---- +1.2.3 +----- * Updated protonation of nitrogen, oxygen, and sulfur atoms to be compatible with the latest version of RDKit, which broke backwards compatibility. diff --git a/README.md b/README.md index ff19dcc..eeabd86 100644 --- a/README.md +++ b/README.md @@ -1,4 +1,4 @@ -Dimorphite-DL 1.2.2 +Dimorphite-DL 1.2.3 =================== What is it? @@ -34,7 +34,7 @@ usage: dimorphite_dl.py [-h] [--min_ph MIN] [--max_ph MAX] [--smiles_file FILE] [--output_file FILE] [--label_states] [--test] -Dimorphite 1.2.2: Creates models of appropriately protonated small moleucles. +Dimorphite 1.2.3: Creates models of appropriately protonated small moleucles. Apache 2.0 License. Copyright 2018 Jacob D. Durrant. optional arguments: diff --git a/dimorphite_dl.py b/dimorphite_dl.py index 3b81f10..af1d777 100644 --- a/dimorphite_dl.py +++ b/dimorphite_dl.py @@ -137,7 +137,7 @@ class ArgParseFuncs: :return: A parser object. """ - parser = MyParser(description="Dimorphite 1.2.2: Creates models of " + + parser = MyParser(description="Dimorphite 1.2.3: Creates models of " + "appropriately protonated small moleucles. " + "Apache 2.0 License. Copyright 2018 Jacob D. " + "Durrant.") -- GitLab