https://github.com/harshil21/carbonpy

An Organic Chemistry module
https://github.com/harshil21/carbonpy

bonds carbon chemistry compound iupac organic-chemistry pip python3

Last synced: 10 days ago
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An Organic Chemistry module

• Host: GitHub
• URL: https://github.com/harshil21/carbonpy
• Owner: harshil21
• License: apache-2.0
• Created: 2019-10-25T17:47:19.000Z (about 5 years ago)
• Default Branch: master
• Last Pushed: 2023-03-26T14:39:44.000Z (over 1 year ago)
• Last Synced: 2024-10-20T21:03:52.922Z (17 days ago)
• Topics: bonds, carbon, chemistry, compound, iupac, organic-chemistry, pip, python3
• Language: Python
• Homepage:
• Size: 67.4 KB
• Stars: 13
• Watchers: 4
• Forks: 0
• Open Issues: 2
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

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README

        
# Carbonpy

A module which names straight/branched chain organic compounds, suggests conversions from one type to another, etc.

[![Downloads](https://pepy.tech/badge/carbonpy)](https://pepy.tech/project/carbonpy) [![Downloads](https://pepy.tech/badge/carbonpy/month)](https://pepy.tech/project/carbonpy/month) [![Downloads](https://pepy.tech/badge/carbonpy/week)](https://pepy.tech/project/carbonpy/week) ![GitHub code size in bytes](https://img.shields.io/github/languages/code-size/harshil21/carbonpy?color=orange)

## Installation

- You can install or upgrade carbonpy with:

``` 

$ pip install carbonpy --upgrade

```

- Building from source:

```

$ git clone https://github.com/harshil21/carbonpy --recursive

$ cd carbonpy

$ python setup.py install

```

## Usage

### Syntax for representing bonds:  

Single bond: -  

Double bond: =  

Triple bond: ~  

Examples: `CH3-CH3`, `CH2=CH2`, `CH~CH`

### Naming compounds:

Instantiate the class `Namer()` , which takes a string which contains the hydrocarbon (condensed form) and then call it with a method named `analyser()` to get the IUPAC name of the compound.

Example:

``` python

from carbonpy import Namer

compound = Namer('CH~CH')

print(compound.analyser())

>>> 'Eth-1-yne'

```

You can also get the molecular formula of a compound:

```python

compound = Namer('CH~C-C~C-CH=C=C=CH2')

print(compound.molecular_formula())

>>> 'C₈H₄'

```

Or get the number of carbons/hydrogens in the compound by using the attributes:

```python

compound = Namer('CH4')

carbs = compound.carbons

hydros = compound.hydrogens

print(f"Carbons: {carbs}, Hydrogens: {hydros}")

>>> 'Carbons: 1, Hydrogens: 4'

```

Once branches are supported, 2-Methylpropane would be expressed as:

```

a = Namer('CH3-CH(CH3)-CH3').analyser()

>>> 2-Methylpropane

```

Will support naming with functional groups in the future.