rdkit2ase

Name	rdkit2ase JSON
Version	0.1.1 JSON
	download
home_page
Summary	interface between rdkit and ASE
upload_time	2024-01-02 17:15:34
maintainer
docs_url	None
author	zincwarecode
requires_python	>=3.9,<4.0
license	Apache-2.0
keywords
VCS
bugtrack_url
requirements	No requirements were recorded.
Travis-CI	No Travis.
coveralls test coverage	No coveralls.

            [![zincware](https://img.shields.io/badge/Powered%20by-zincware-darkcyan)](https://github.com/zincware)
# rdkit2ase - Interface between the rdkit and ASE package.

Installation via `pip install rdkit2ase`.

```py
from rdkit2ase import rdkit2ase, ase2rdkit

atoms: ase.Atoms = rdkit2ase(mol)
mol = ase2rdkit(atoms)
```

```py
from rdkit2ase import smiles2atoms

atoms: ase.Atoms = smiles2atoms("O")

print(atoms)
>>> Atoms(symbols='OH2', pbc=False)
```

### Limitations
- `rdkit2ase.ase2rdkit` won't be able to detect higher order bonds.

            

Raw data

            {
    "_id": null,
    "home_page": "",
    "name": "rdkit2ase",
    "maintainer": "",
    "docs_url": null,
    "requires_python": ">=3.9,<4.0",
    "maintainer_email": "",
    "keywords": "",
    "author": "zincwarecode",
    "author_email": "zincwarecode@gmail.com",
    "download_url": "https://files.pythonhosted.org/packages/0a/c7/1f226e2f12d2520c9e5800f78578f206e082006396ebd683a6a8ded60796/rdkit2ase-0.1.1.tar.gz",
    "platform": null,
    "description": "[![zincware](https://img.shields.io/badge/Powered%20by-zincware-darkcyan)](https://github.com/zincware)\n# rdkit2ase - Interface between the rdkit and ASE package.\n\nInstallation via `pip install rdkit2ase`.\n\n```py\nfrom rdkit2ase import rdkit2ase, ase2rdkit\n\natoms: ase.Atoms = rdkit2ase(mol)\nmol = ase2rdkit(atoms)\n```\n\n```py\nfrom rdkit2ase import smiles2atoms\n\natoms: ase.Atoms = smiles2atoms(\"O\")\n\nprint(atoms)\n>>> Atoms(symbols='OH2', pbc=False)\n```\n\n### Limitations\n- `rdkit2ase.ase2rdkit` won't be able to detect higher order bonds.\n",
    "bugtrack_url": null,
    "license": "Apache-2.0",
    "summary": "interface between rdkit and ASE",
    "version": "0.1.1",
    "project_urls": {
        "repository": "https://github.com/zincware/rdkit2ase"
    },
    "split_keywords": [],
    "urls": [
        {
            "comment_text": "",
            "digests": {
                "blake2b_256": "7d9f40caed0e21029224f49e41701ee6e53dd45a6c668cc887e4f5a95520b019",
                "md5": "83f628e7f9836559f512489b1bce9d1e",
                "sha256": "55691653da8f8c2639b6f38d2b44f1f0826d63a3f250ff5559339db4563face1"
            },
            "downloads": -1,
            "filename": "rdkit2ase-0.1.1-py3-none-any.whl",
            "has_sig": false,
            "md5_digest": "83f628e7f9836559f512489b1bce9d1e",
            "packagetype": "bdist_wheel",
            "python_version": "py3",
            "requires_python": ">=3.9,<4.0",
            "size": 13515,
            "upload_time": "2024-01-02T17:15:33",
            "upload_time_iso_8601": "2024-01-02T17:15:33.123732Z",
            "url": "https://files.pythonhosted.org/packages/7d/9f/40caed0e21029224f49e41701ee6e53dd45a6c668cc887e4f5a95520b019/rdkit2ase-0.1.1-py3-none-any.whl",
            "yanked": false,
            "yanked_reason": null
        },
        {
            "comment_text": "",
            "digests": {
                "blake2b_256": "0ac71f226e2f12d2520c9e5800f78578f206e082006396ebd683a6a8ded60796",
                "md5": "2345a74059f399fd4dd3549a006d8ad4",
                "sha256": "18ce8eed8940efb3af85a157d52a12e532044e542f8e3bbd8c3ae3587e98b471"
            },
            "downloads": -1,
            "filename": "rdkit2ase-0.1.1.tar.gz",
            "has_sig": false,
            "md5_digest": "2345a74059f399fd4dd3549a006d8ad4",
            "packagetype": "sdist",
            "python_version": "source",
            "requires_python": ">=3.9,<4.0",
            "size": 12505,
            "upload_time": "2024-01-02T17:15:34",
            "upload_time_iso_8601": "2024-01-02T17:15:34.925839Z",
            "url": "https://files.pythonhosted.org/packages/0a/c7/1f226e2f12d2520c9e5800f78578f206e082006396ebd683a6a8ded60796/rdkit2ase-0.1.1.tar.gz",
            "yanked": false,
            "yanked_reason": null
        }
    ],
    "upload_time": "2024-01-02 17:15:34",
    "github": true,
    "gitlab": false,
    "bitbucket": false,
    "codeberg": false,
    "github_user": "zincware",
    "github_project": "rdkit2ase",
    "travis_ci": false,
    "coveralls": false,
    "github_actions": true,
    "lcname": "rdkit2ase"
}