Carbonpy

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

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:

from carbonpy import Namer

compound = Namer('CH~CH')
print(compound.analyser())

>>> 'Eth-1-yne'

You can also get the molecular formula of a compound:

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:

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.