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Project description

Espaloma Charge

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

Installation

pip install espaloma_charge

Example

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

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0.0.8

0.0.6

0.0.5

0.0.4

0.0.3.post2

0.0.3

This version

0.0.2

0.0.1

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