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dimorphite_dl
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jdurrant
dimorphite_dl
Commits
4d0a0852
Commit
4d0a0852
authored
Aug 01, 2019
by
Jacob Durrant
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Increased version number to 1.2.1.
parent
9637dc0d
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README.md
README.md
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dimorphite_dl.py
dimorphite_dl.py
+4
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README.md
View file @
4d0a0852
Dimorphite-DL 1.2
=================
Dimorphite-DL 1.2
.1
=================
==
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: Creates models of appropriately protonated small moleucles.
Dimorphite 1.2
.1
: Creates models of appropriately protonated small moleucles.
Apache 2.0 License. Copyright 2018 Jacob D. Durrant.
optional arguments:
...
...
dimorphite_dl.py
View file @
4d0a0852
...
...
@@ -137,10 +137,10 @@ class ArgParseFuncs:
:return: A parser object.
"""
parser
=
MyParser
(
description
=
"Dimorphite 1.2: Creates models of "
+
"appropriately protonated small moleucles. "
+
"Apache 2.0 License. Copyright 2018 Jacob D. "
+
"Durrant."
)
parser
=
MyParser
(
description
=
"Dimorphite 1.2
.1
: Creates models of "
+
"appropriately protonated small moleucles. "
+
"Apache 2.0 License. Copyright 2018 Jacob D. "
+
"Durrant."
)
parser
.
add_argument
(
'--min_ph'
,
metavar
=
'MIN'
,
type
=
float
,
default
=
6.4
,
help
=
'minimum pH to consider (default: 6.4)'
)
parser
.
add_argument
(
'--max_ph'
,
metavar
=
'MAX'
,
type
=
float
,
default
=
8.4
,
...
...
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