rdworks

Name	rdworks JSON
Version	0.57.4 JSON
	download
home_page	None
Summary	Routine tasks built on RDKit and other tools
upload_time	2025-07-24 16:14:44
maintainer	None
docs_url	None
author	None
requires_python	>=3.11
license	None
keywords	cheminformatics rdkit cdpkit
VCS
bugtrack_url
requirements	No requirements were recorded.
Travis-CI	No Travis.
coveralls test coverage	No coveralls.

            # 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
```

OR

```sh
$ pip install git+https://github.com/sunghunbae/rdworks.git
```

## 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()
```

            

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