# 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)
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"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",
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