rdworks

Name	rdworks JSON
Version	0.69.0 JSON
	download
home_page	None
Summary	For chained workflows built on RDKit
upload_time	2025-10-27 17:39:27
maintainer	None
docs_url	None
author	None
requires_python	>=3.11
license	None
keywords	cheminformatics computational chemistry rdkit
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
```

## 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()
```

            

Raw data

            {
    "_id": null,
    "home_page": null,
    "name": "rdworks",
    "maintainer": null,
    "docs_url": null,
    "requires_python": ">=3.11",
    "maintainer_email": "Sung-Hun Bae <sunghun.bae@gmail.com>",
    "keywords": "cheminformatics, computational chemistry, RDKit",
    "author": null,
    "author_email": "Sung-Hun Bae <sunghun.bae@gmail.com>",
    "download_url": "https://files.pythonhosted.org/packages/c5/80/08b0d9f91f30daf1bc3b25397246135e87e2c543c4a842f77598167736c2/rdworks-0.69.0.tar.gz",
    "platform": null,
    "description": "# Rdworks - routine tasks made easy\n\nRdworks is designed to perform routine cheminformatics tasks easily. It is built on RDKit and other tools. \n\n## Install\n\n```sh\n$ pip install rdworks\n```\n\n## Getting started\n\n```py\nfrom rdworks import Mol\n\nversion = rdworks.__version__\n\nmol = Mol('CC(=O)Nc1ccc(O)cc1', 'acetaminophen')\n\nmol = mol.make_confs(n=5)\nmol.to_sdf('acetaminophen.sdf')\n\ntorsion_dict = mol.torsion_atoms() \n# torsion_dict = {0: (5,4,3,1)}\n\nmol = mol.torsion_energies(calculator='MMFF94', simplify=True)\n\nmol.plot_torsion_energies(0, figsize=(6,4))\n\nmol.to_png(300, 300, atom_index=True, highlight_atoms=torsion_dict.get(0))\n\nserialized = mol.serialize(compress=True)\nmol2 = Mol().deserialize(serialized, compress=True)\n\nmol3 = mol.copy()\n```\n",
    "bugtrack_url": null,
    "license": null,
    "summary": "For chained workflows built on RDKit",
    "version": "0.69.0",
    "project_urls": {
        "Changelog": "https://github.com/sunghunbae/rdworks/blob/master/CHANGELOG.md",
        "Documentation": "https://sunghunbae.github.io/rdworks/",
        "Homepage": "https://github.com/sunghunbae/rdworks",
        "Issues": "https://github.com/sunghunbae/rdworks/issues",
        "Repository": "https://github.com/sunghunbae/rdworks.git"
    },
    "split_keywords": [
        "cheminformatics",
        " computational chemistry",
        " rdkit"
    ],
    "urls": [
        {
            "comment_text": null,
            "digests": {
                "blake2b_256": "4d7ab7e9fa9f683ce907138eedc8e706e6c03b1cd18c464a21425e7990feca24",
                "md5": "bfa42d9a137ce902f024d026f8cdf892",
                "sha256": "4d4ab321cdcf9867b95e26a2a9ade9c484afa51aa9fb7b9ebaad946c51e8d4bf"
            },
            "downloads": -1,
            "filename": "rdworks-0.69.0-py3-none-any.whl",
            "has_sig": false,
            "md5_digest": "bfa42d9a137ce902f024d026f8cdf892",
            "packagetype": "bdist_wheel",
            "python_version": "py3",
            "requires_python": ">=3.11",
            "size": 211503,
            "upload_time": "2025-10-27T17:39:25",
            "upload_time_iso_8601": "2025-10-27T17:39:25.534515Z",
            "url": "https://files.pythonhosted.org/packages/4d/7a/b7e9fa9f683ce907138eedc8e706e6c03b1cd18c464a21425e7990feca24/rdworks-0.69.0-py3-none-any.whl",
            "yanked": false,
            "yanked_reason": null
        },
        {
            "comment_text": null,
            "digests": {
                "blake2b_256": "c58008b0d9f91f30daf1bc3b25397246135e87e2c543c4a842f77598167736c2",
                "md5": "b7598da563dcc9946bff6abe0a7dfa4a",
                "sha256": "72f10e12d41880b6046114ac52527b8272b92d96f223ec7ab7ada5bd56c3ddef"
            },
            "downloads": -1,
            "filename": "rdworks-0.69.0.tar.gz",
            "has_sig": false,
            "md5_digest": "b7598da563dcc9946bff6abe0a7dfa4a",
            "packagetype": "sdist",
            "python_version": "source",
            "requires_python": ">=3.11",
            "size": 205595,
            "upload_time": "2025-10-27T17:39:27",
            "upload_time_iso_8601": "2025-10-27T17:39:27.689329Z",
            "url": "https://files.pythonhosted.org/packages/c5/80/08b0d9f91f30daf1bc3b25397246135e87e2c543c4a842f77598167736c2/rdworks-0.69.0.tar.gz",
            "yanked": false,
            "yanked_reason": null
        }
    ],
    "upload_time": "2025-10-27 17:39:27",
    "github": true,
    "gitlab": false,
    "bitbucket": false,
    "codeberg": false,
    "github_user": "sunghunbae",
    "github_project": "rdworks",
    "github_not_found": true,
    "lcname": "rdworks"
}