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Author:
Nils van Staalduinen
License:
MIT License Copyright (c) 2022 Nils van Staalduinen, Christoph Bannwarth Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation fi...
Summary:
Molecular Barcode (MolBar): Molecular Identifier for Organic and Inorganic Molecules
Latest version:
1.1.3
Required dependencies:
ase
|
dscribe
|
joblib
|
networkx
|
numba
|
numpy
|
pandas
|
pyyaml
|
scipy
|
tqdm
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