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Espaloma Charge

Standalone charge assignment from Espaloma framework. https://doi.org/10.1039/D2SC02739A

pip install espaloma_charge

from rdkit import Chem; from espaloma_charge import charge
molecule = Chem.MolFromSmiles("N#N")
charge(molecule)
>>> array([0., 0.], dtype=float32)

0.0.8

Jan 9, 2023

0.0.6

Nov 30, 2022

0.0.5

Nov 30, 2022

0.0.4

Nov 14, 2022

0.0.3.post2

Nov 14, 2022

0.0.3

Nov 10, 2022

0.0.2

Nov 1, 2022

This version

0.0.1

Oct 31, 2022

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Uploaded Oct 31, 2022 Source

Uploaded Oct 31, 2022 Python 3

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