Metadata-Version: 2.1
Name: espaloma-charge
Version: 0.0.3
Summary: UNKNOWN
Home-page: UNKNOWN
Author: Yuanqing Wang
Author-email: wangyq@wangyq.net
License: MIT
Platform: UNKNOWN
Description-Content-Type: text/markdown
License-File: LICENSE

Espaloma Charge
=======

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

## Installation

```bash
pip install espaloma_charge
```

## Example
**Assign charges to rdkit molecule.**

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

```

Assign charges to your favorite molecule in 
[![Google Colab](https://colab.research.google.com/assets/colab-badge.svg)](https://colab.research.google.com/drive/1e14EkNyidPI0wXBGcewh9m9LC1imSRWZ?usp=sharing)


Alternatively, **Use with [`openff-toolkit`](https://github.com/openforcefield/openff-toolkit)**(installation required)

```python
>>> from openff.toolkit.topology import Molecule
>>> from espaloma_charge.openff_wrapper import EspalomaChargeToolkitWrapper
>>> toolkit_registry = EspalomaChargeToolkitWrapper()
>>> molecule = Molecule.from_smiles("N#N")
>>> molecule.assign_partial_charges('espaloma-am1bcc', toolkit_registry=toolkit_registry)
>>> molecule.partial_charges
<Quantity([0. 0.], 'elementary_charge')>
```

## Reference
If you are using this little tool in your pipeline, please consider citing:

```
@Article{D2SC02739A,
author ="Wang, Yuanqing and Fass, Josh and Kaminow, Benjamin and Herr, John E. and Rufa, Dominic and Zhang, Ivy and Pulido, Iván and Henry, Mike and Bruce Macdonald, Hannah E. and Takaba, Kenichiro and Chodera, John D.",
title  ="End-to-end differentiable construction of molecular mechanics force fields",
journal  ="Chem. Sci.",
year  ="2022",
volume  ="13",
issue  ="41",
pages  ="12016-12033",
publisher  ="The Royal Society of Chemistry",
doi  ="10.1039/D2SC02739A",
url  ="http://dx.doi.org/10.1039/D2SC02739A"}

```


