Metadata-Version: 2.3
Name: rdworks
Version: 0.74.0
Summary: Chained Workflow built on RDKit
Author: SungHun Bae
Author-email: SungHun Bae <sunghun.bae@gmail.com>
Requires-Dist: ase>=3.26.0
Requires-Dist: bitarray>=3.8.0
Requires-Dist: cdpkit>=1.2.3
Requires-Dist: networkx>=3.6.1
Requires-Dist: numpy>=2.3.5
Requires-Dist: pandas>=2.3.3
Requires-Dist: pillow>=12.0.0
Requires-Dist: rdkit>=2025.9.3
Requires-Dist: scipy>=1.16.3
Requires-Dist: scour>=0.38.2
Requires-Dist: spyrmsd>=0.9.0
Requires-Dist: tqdm>=4.67.1
Requires-Python: >=3.12
Description-Content-Type: text/markdown

# 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()
```
