Metadata-Version: 2.4
Name: rdworks
Version: 0.70.3
Summary: For chained workflows built on RDKit
Author-email: Sung-Hun Bae <sunghun.bae@gmail.com>
Maintainer-email: Sung-Hun Bae <sunghun.bae@gmail.com>
License-Expression: MIT
Project-URL: Homepage, https://github.com/sunghunbae/rdworks
Project-URL: Repository, https://github.com/sunghunbae/rdworks.git
Project-URL: Issues, https://github.com/sunghunbae/rdworks/issues
Project-URL: Changelog, https://github.com/sunghunbae/rdworks/blob/master/CHANGELOG.md
Project-URL: Documentation, https://sunghunbae.github.io/rdworks/
Keywords: cheminformatics,computational chemistry,RDKit
Classifier: Development Status :: 3 - Alpha
Classifier: Intended Audience :: Developers
Classifier: Programming Language :: Python :: 3
Classifier: Operating System :: OS Independent
Requires-Python: >=3.11
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: rdkit>=2024
Requires-Dist: cdpkit
Requires-Dist: networkx
Requires-Dist: spyrmsd
Requires-Dist: pandas
Requires-Dist: tqdm
Requires-Dist: ase
Requires-Dist: scour
Requires-Dist: bitarray
Requires-Dist: pytest
Dynamic: license-file

# Rdworks - routine tasks made easy

Rdworks is designed to perform routine cheminformatics tasks easily. It is built on RDKit and other tools. 

## Install

```sh
$ pip install rdworks
```

## Getting started

```py
from rdworks import Mol

version = rdworks.__version__

mol = Mol('CC(=O)Nc1ccc(O)cc1', 'acetaminophen')

mol = mol.make_confs(n=5)
mol.to_sdf('acetaminophen.sdf')

torsion_dict = mol.torsion_atoms() 
# torsion_dict = {0: (5,4,3,1)}

mol = mol.torsion_energies(calculator='MMFF94', simplify=True)

mol.plot_torsion_energies(0, figsize=(6,4))

mol.to_png(300, 300, atom_index=True, highlight_atoms=torsion_dict.get(0))

serialized = mol.serialize(compress=True)
mol2 = Mol().deserialize(serialized, compress=True)

mol3 = mol.copy()
```
