Commit 32ca5e05 authored by Jacob Durrant's avatar Jacob Durrant

Updated README.md

parent b98f9644
......@@ -25,7 +25,8 @@ usage: dimorphite_dl.py [-h] [--min_ph MIN] [--max_ph MAX]
[--smiles_file FILE] [--output_file FILE]
[--label_states] [--test]
Protonates small moleucles.
Dimorphite 1.0.0: Creates models of appropriately protonated small moleucles.
Apache 2.0 License. Copyright 2018 Jacob D. Durrant.
optional arguments:
-h, --help show this help message and exit
......@@ -47,11 +48,11 @@ Examples
--------
```
python dimorphite_dl.py --smiles_file sample_molecules.smi
python dimorphite_dl.py --smiles "CCC(=O)O" --min_ph -3.0 --max_ph -2.0
python dimorphite_dl.py --smiles "CCCN" --min_ph -3.0 --max_ph -2.0 --output_file output.smi
python dimorphite_dl.py --smiles_file sample_molecules.smi --pka_precision 2.0 --label_states
python dimorphite_dl.py --test
python dimorphite_dl.py --smiles_file sample_molecules.smi
python dimorphite_dl.py --smiles "CCC(=O)O" --min_ph -3.0 --max_ph -2.0
python dimorphite_dl.py --smiles "CCCN" --min_ph -3.0 --max_ph -2.0 --output_file output.smi
python dimorphite_dl.py --smiles_file sample_molecules.smi --pka_precision 2.0 --label_states
python dimorphite_dl.py --test
```
Authors and Contacts
......
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