A module which names straight/branched chain organic compounds, suggests conversions from one type to another, etc.
- 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
Single bond: -
Double bond: =
Triple bond: ~
Examples: CH3-CH3, CH2=CH2, CH~CH
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.