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dimorphite_dl
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jdurrant
dimorphite_dl
Commits
6c8aca90
Commit
6c8aca90
authored
May 01, 2020
by
Jacob Durrant
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Updated version to 1.2.3.
parent
0c561e2a
Pipeline
#313
canceled with stages
Changes
3
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1
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CHANGES.md
CHANGES.md
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README.md
README.md
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dimorphite_dl.py
dimorphite_dl.py
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CHANGES.md
View file @
6c8aca90
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.
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README.md
View file @
6c8aca90
Dimorphite-DL 1.2.
2
Dimorphite-DL 1.2.
3
===================
What is it?
...
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@@ -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:
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dimorphite_dl.py
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6c8aca90
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@@ -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."
)
...
...
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