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Commits (4)
Changes
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1.2.1
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* Corrected a bug that rarely misprotonated/deprotonated compounds with
multiple ionization sites (e.g., producing a carbanion).
1.2
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Dimorphite-DL 1.2
=================
Dimorphite-DL 1.2.1
===================
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: 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:
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