breadth-first-fragmentation


Namebreadth-first-fragmentation JSON
Version 0.0.2 PyPI version JSON
download
home_pagehttps://github.com/panukorn17/breadth-first-fragmentation
Summarybreadth first fragmentation package
upload_time2024-09-11 21:22:37
maintainerNone
docs_urlNone
authorpanukorn17
requires_python>=3.7
licenseApache Software License 2.0
keywords nbdev jupyter notebook python
VCS
bugtrack_url
requirements No requirements were recorded.
Travis-CI No Travis.
coveralls test coverage No coveralls.
            # breadth-first-fragmentation


<!-- WARNING: THIS FILE WAS AUTOGENERATED! DO NOT EDIT! -->

## Usage

### Installation

Install latest from the GitHub
[repository](https://github.com/panukorn17/breadth-first-fragmentation):

``` sh
$ pip install git+https://github.com/panukorn17/breadth-first-fragmentation.git
```

or from
[conda](https://anaconda.org/ptaleo17/breadth-first-fragmentation)

``` sh
$ conda install ptaleo17::breadth-first-fragmentation
```

or from [pypi](https://pypi.org/project/breadth-first-fragmentation/)

``` sh
$ pip install breadth_first_fragmentation
```

### Documentation

Documentation can be found hosted on this GitHub
[repository](https://github.com/panukorn17/breadth-first-fragmentation)’s
[pages](https://panukorn17.github.io/breadth-first-fragmentation/).
Additionally you can find package manager specific guidelines on
[conda](https://anaconda.org/ptaleo17/breadth-first-fragmentation) and
[pypi](https://pypi.org/project/breadth-first-fragmentation/)
respectively.

## How to use

``` python
from breadth_first_fragmentation.fragmentation import break_into_fragments_defragmo
```

``` python
smi = 'CCCN(CCc1cccc(-c2ccccc2)c1)C(=O)C1OC(C(=O)O)=CC(N)C1NC(C)=O'
break_into_fragments_defragmo(smi, min_length=0, verbose=1)
```

    Head fragment:  *CCC
    Recurse tail:  N(*)(CCc1cccc(-c2ccccc2)c1)C(=O)C1OC(C(=O)O)=CC(N)C1NC(C)=O
    Tail:  *CCc1cccc(-c2ccccc2)c1
    Recurse Head:  N(*)(*)C(=O)C1OC(C(=O)O)=CC(N)C1NC(C)=O
    Head fragment:  *N(*)*
    Recurse tail:  C(*)(=O)C1OC(C(=O)O)=CC(N)C1NC(C)=O
    Head fragment:  *C(*)=O
    Recurse tail:  C1(*)OC(C(=O)O)=CC(N)C1NC(C)=O
    Head fragment:  *NC1C(N)C=C(C(=O)O)OC1*
    Recurse tail:  C(*)(C)=O
    Final Fragment:  C(*)(C)=O

    ('CCCN(CCc1cccc(-c2ccccc2)c1)C(=O)C1OC(C(=O)O)=CC(N)C1NC(C)=O',
     '*CCC *CCc1cccc(-c2ccccc2)c1 *N(*)* *C(*)=O *NC1C(N)C=C(C(=O)O)OC1* C(*)(C)=O',
     6)

Visual representation of the breadth-first-fragmentation algorithm:
</br>
<img src="images/breadth-first-fragmentation.png" alt="breadth-first-fragmentation" style="width: 450px;"/>

``` python
smi = 'CCCN(CCc1cccc(-c2ccccc2)c1)C(=O)C1OC(C(=O)O)=CC(N)C1NC(C)=O'
break_into_fragments_defragmo(smi, min_length=3, verbose=1)
```

    Head fragment:  *CCC
    Recurse tail:  N(*)(CCc1cccc(-c2ccccc2)c1)C(=O)C1OC(C(=O)O)=CC(N)C1NC(C)=O
    Tail:  *CCc1cccc(-c2ccccc2)c1
    Recurse Head:  N(*)(*)C(=O)C1OC(C(=O)O)=CC(N)C1NC(C)=O
    Head fragment:  *C(=O)N(*)*
    Recurse tail:  C1(*)OC(C(=O)O)=CC(N)C1NC(C)=O
    Head fragment:  *NC1C(N)C=C(C(=O)O)OC1*
    Recurse tail:  C(*)(C)=O
    Final Fragment:  C(*)(C)=O

    ('CCCN(CCc1cccc(-c2ccccc2)c1)C(=O)C1OC(C(=O)O)=CC(N)C1NC(C)=O',
     '*CCC *CCc1cccc(-c2ccccc2)c1 *C(=O)N(*)* *NC1C(N)C=C(C(=O)O)OC1* C(*)(C)=O',
     5)

            

Raw data

            {
    "_id": null,
    "home_page": "https://github.com/panukorn17/breadth-first-fragmentation",
    "name": "breadth-first-fragmentation",
    "maintainer": null,
    "docs_url": null,
    "requires_python": ">=3.7",
    "maintainer_email": null,
    "keywords": "nbdev jupyter notebook python",
    "author": "panukorn17",
    "author_email": "p.taleo17@gmail.com",
    "download_url": "https://files.pythonhosted.org/packages/0a/7c/d28b732290ecc4881dc7663ce48da511557a8b4bbb803c53aa56fbb0d0cc/breadth_first_fragmentation-0.0.2.tar.gz",
    "platform": null,
    "description": "# breadth-first-fragmentation\r\n\r\n\r\n<!-- WARNING: THIS FILE WAS AUTOGENERATED! DO NOT EDIT! -->\r\n\r\n## Usage\r\n\r\n### Installation\r\n\r\nInstall latest from the GitHub\r\n[repository](https://github.com/panukorn17/breadth-first-fragmentation):\r\n\r\n``` sh\r\n$ pip install git+https://github.com/panukorn17/breadth-first-fragmentation.git\r\n```\r\n\r\nor from\r\n[conda](https://anaconda.org/ptaleo17/breadth-first-fragmentation)\r\n\r\n``` sh\r\n$ conda install ptaleo17::breadth-first-fragmentation\r\n```\r\n\r\nor from [pypi](https://pypi.org/project/breadth-first-fragmentation/)\r\n\r\n``` sh\r\n$ pip install breadth_first_fragmentation\r\n```\r\n\r\n### Documentation\r\n\r\nDocumentation can be found hosted on this GitHub\r\n[repository](https://github.com/panukorn17/breadth-first-fragmentation)\u2019s\r\n[pages](https://panukorn17.github.io/breadth-first-fragmentation/).\r\nAdditionally you can find package manager specific guidelines on\r\n[conda](https://anaconda.org/ptaleo17/breadth-first-fragmentation) and\r\n[pypi](https://pypi.org/project/breadth-first-fragmentation/)\r\nrespectively.\r\n\r\n## How to use\r\n\r\n``` python\r\nfrom breadth_first_fragmentation.fragmentation import break_into_fragments_defragmo\r\n```\r\n\r\n``` python\r\nsmi = 'CCCN(CCc1cccc(-c2ccccc2)c1)C(=O)C1OC(C(=O)O)=CC(N)C1NC(C)=O'\r\nbreak_into_fragments_defragmo(smi, min_length=0, verbose=1)\r\n```\r\n\r\n    Head fragment:  *CCC\r\n    Recurse tail:  N(*)(CCc1cccc(-c2ccccc2)c1)C(=O)C1OC(C(=O)O)=CC(N)C1NC(C)=O\r\n    Tail:  *CCc1cccc(-c2ccccc2)c1\r\n    Recurse Head:  N(*)(*)C(=O)C1OC(C(=O)O)=CC(N)C1NC(C)=O\r\n    Head fragment:  *N(*)*\r\n    Recurse tail:  C(*)(=O)C1OC(C(=O)O)=CC(N)C1NC(C)=O\r\n    Head fragment:  *C(*)=O\r\n    Recurse tail:  C1(*)OC(C(=O)O)=CC(N)C1NC(C)=O\r\n    Head fragment:  *NC1C(N)C=C(C(=O)O)OC1*\r\n    Recurse tail:  C(*)(C)=O\r\n    Final Fragment:  C(*)(C)=O\r\n\r\n    ('CCCN(CCc1cccc(-c2ccccc2)c1)C(=O)C1OC(C(=O)O)=CC(N)C1NC(C)=O',\r\n     '*CCC *CCc1cccc(-c2ccccc2)c1 *N(*)* *C(*)=O *NC1C(N)C=C(C(=O)O)OC1* C(*)(C)=O',\r\n     6)\r\n\r\nVisual representation of the breadth-first-fragmentation algorithm:\r\n</br>\r\n<img src=\"images/breadth-first-fragmentation.png\" alt=\"breadth-first-fragmentation\" style=\"width: 450px;\"/>\r\n\r\n``` python\r\nsmi = 'CCCN(CCc1cccc(-c2ccccc2)c1)C(=O)C1OC(C(=O)O)=CC(N)C1NC(C)=O'\r\nbreak_into_fragments_defragmo(smi, min_length=3, verbose=1)\r\n```\r\n\r\n    Head fragment:  *CCC\r\n    Recurse tail:  N(*)(CCc1cccc(-c2ccccc2)c1)C(=O)C1OC(C(=O)O)=CC(N)C1NC(C)=O\r\n    Tail:  *CCc1cccc(-c2ccccc2)c1\r\n    Recurse Head:  N(*)(*)C(=O)C1OC(C(=O)O)=CC(N)C1NC(C)=O\r\n    Head fragment:  *C(=O)N(*)*\r\n    Recurse tail:  C1(*)OC(C(=O)O)=CC(N)C1NC(C)=O\r\n    Head fragment:  *NC1C(N)C=C(C(=O)O)OC1*\r\n    Recurse tail:  C(*)(C)=O\r\n    Final Fragment:  C(*)(C)=O\r\n\r\n    ('CCCN(CCc1cccc(-c2ccccc2)c1)C(=O)C1OC(C(=O)O)=CC(N)C1NC(C)=O',\r\n     '*CCC *CCc1cccc(-c2ccccc2)c1 *C(=O)N(*)* *NC1C(N)C=C(C(=O)O)OC1* C(*)(C)=O',\r\n     5)\r\n",
    "bugtrack_url": null,
    "license": "Apache Software License 2.0",
    "summary": "breadth first fragmentation package",
    "version": "0.0.2",
    "project_urls": {
        "Homepage": "https://github.com/panukorn17/breadth-first-fragmentation"
    },
    "split_keywords": [
        "nbdev",
        "jupyter",
        "notebook",
        "python"
    ],
    "urls": [
        {
            "comment_text": "",
            "digests": {
                "blake2b_256": "9c516189d7c3bbf94462e33f068ab1598068cceafcabc1591faf3ed61b940161",
                "md5": "fd1e141e9853c225616c0482b437ca55",
                "sha256": "7983e88033c537446e8ac9630fa2a3164e1d83ac52840e395cdf7404a3147579"
            },
            "downloads": -1,
            "filename": "breadth_first_fragmentation-0.0.2-py3-none-any.whl",
            "has_sig": false,
            "md5_digest": "fd1e141e9853c225616c0482b437ca55",
            "packagetype": "bdist_wheel",
            "python_version": "py3",
            "requires_python": ">=3.7",
            "size": 10822,
            "upload_time": "2024-09-11T21:22:36",
            "upload_time_iso_8601": "2024-09-11T21:22:36.142439Z",
            "url": "https://files.pythonhosted.org/packages/9c/51/6189d7c3bbf94462e33f068ab1598068cceafcabc1591faf3ed61b940161/breadth_first_fragmentation-0.0.2-py3-none-any.whl",
            "yanked": false,
            "yanked_reason": null
        },
        {
            "comment_text": "",
            "digests": {
                "blake2b_256": "0a7cd28b732290ecc4881dc7663ce48da511557a8b4bbb803c53aa56fbb0d0cc",
                "md5": "44856144c897b99f6eb9dc066490ea8c",
                "sha256": "6fcdc63cf6bbce514d140e25307a67bd8129f5111990fa65ea1a36c0a21af853"
            },
            "downloads": -1,
            "filename": "breadth_first_fragmentation-0.0.2.tar.gz",
            "has_sig": false,
            "md5_digest": "44856144c897b99f6eb9dc066490ea8c",
            "packagetype": "sdist",
            "python_version": "source",
            "requires_python": ">=3.7",
            "size": 11270,
            "upload_time": "2024-09-11T21:22:37",
            "upload_time_iso_8601": "2024-09-11T21:22:37.015684Z",
            "url": "https://files.pythonhosted.org/packages/0a/7c/d28b732290ecc4881dc7663ce48da511557a8b4bbb803c53aa56fbb0d0cc/breadth_first_fragmentation-0.0.2.tar.gz",
            "yanked": false,
            "yanked_reason": null
        }
    ],
    "upload_time": "2024-09-11 21:22:37",
    "github": true,
    "gitlab": false,
    "bitbucket": false,
    "codeberg": false,
    "github_user": "panukorn17",
    "github_project": "breadth-first-fragmentation",
    "travis_ci": false,
    "coveralls": false,
    "github_actions": true,
    "lcname": "breadth-first-fragmentation"
}
        
Elapsed time: 1.41902s