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dimorphite_dl
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jdurrant
dimorphite_dl
Commits
9a7c9834
Commit
9a7c9834
authored
Apr 16, 2019
by
Jacob Durrant
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Added citation.
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2b4cfb18
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README.md
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dimorphite_dl.py
dimorphite_dl.py
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README.md
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9a7c9834
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@@ -10,6 +10,15 @@ open-source program for enumerating small-molecule ionization states.
Users can provide SMILES strings from the command line or via an .smi file.
Citation
--------
If you use Dimorphite-DL in your research, please cite:
Ropp PJ, Kaminsky JC, Yablonski S, Durrant JD (2019) Dimorphite-DL: An
open-source program for enumerating the ionization states of drug-like small
molecules. J Cheminform 11:14. doi:10.1186/s13321-019-0336-9.
Licensing
---------
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dimorphite_dl.py
View file @
9a7c9834
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@@ -33,6 +33,12 @@ except ImportError:
# Always let the user know a help file is available.
print
(
"
\n
For help, use: python dimorphite_dl.py --help"
)
# And always report citation information.
print
(
"
\n
If you use Dimorphite-DL in your research, please cite:"
)
print
(
"Ropp PJ, Kaminsky JC, Yablonski S, Durrant JD (2019) Dimorphite-DL: An"
)
print
(
"open-source program for enumerating the ionization states of drug-like small"
)
print
(
"molecules. J Cheminform 11:14. doi:10.1186/s13321-019-0336-9.
\n
"
)
try
:
import
rdkit
from
rdkit
import
Chem
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