HisAtri / chemax

Easily calculate the m.w. and e.m of a molecule

Explaintions

Mol.Wt and Exact Mass

Mol.Wt

The average mass taking into account the abundance of isotopes in nature.

Exact Mass

The mass of the most stable isotope.

Data Source

• International Atomic Energy Agency (IAEA)
• International Union of Pure and Applied Chemistry (IUPAC)

Usage

Install

pip install chemax

Import

from chemax import Molecule

Create Molecule Object

from chemax import Molecule

molecule = Molecule.simple_generate('H2O')
print(molecule.mol_wt)
print(molecule.exact_mass)
print(molecule.electric_charge)

Accepted Formula

• Simple Formula: H2O
• Structural Formula: CH3CH2OH, CH3(CH2)2OH
• Hydrogen Isotopes: D2O, T2O, CDCl3(Chloroform-d)
• Ionic Formula: {COO}-, {CH2(COO)2}2-
• Some group abbreviations: {PhCOO}-, EtOH