Commit 6c8aca90 authored by Jacob Durrant's avatar Jacob Durrant

Updated version to 1.2.3.

parent 0c561e2a
Pipeline #313 canceled with stages
Changes Changes
======= =======
WIP 1.2.3
--- -----
* Updated protonation of nitrogen, oxygen, and sulfur atoms to be compatible * Updated protonation of nitrogen, oxygen, and sulfur atoms to be compatible
with the latest version of RDKit, which broke backwards compatibility. with the latest version of RDKit, which broke backwards compatibility.
......
Dimorphite-DL 1.2.2 Dimorphite-DL 1.2.3
=================== ===================
What is it? What is it?
...@@ -34,7 +34,7 @@ usage: dimorphite_dl.py [-h] [--min_ph MIN] [--max_ph MAX] ...@@ -34,7 +34,7 @@ usage: dimorphite_dl.py [-h] [--min_ph MIN] [--max_ph MAX]
[--smiles_file FILE] [--output_file FILE] [--smiles_file FILE] [--output_file FILE]
[--label_states] [--test] [--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. Apache 2.0 License. Copyright 2018 Jacob D. Durrant.
optional arguments: optional arguments:
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...@@ -137,7 +137,7 @@ class ArgParseFuncs: ...@@ -137,7 +137,7 @@ class ArgParseFuncs:
:return: A parser object. :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. " + "appropriately protonated small moleucles. " +
"Apache 2.0 License. Copyright 2018 Jacob D. " + "Apache 2.0 License. Copyright 2018 Jacob D. " +
"Durrant.") "Durrant.")
......
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