Usage

From SMILES

from cxcalc import CollectCalculator
from cxcalc.contrib.lists import get_all_plugins

smiles = "N1C2C=C(C=CC=2OC(C)C1=O)NC(COC1=CC=C(C(C)=C1)C)=O"
calc = CollectCalculator(plugins=get_all_plugins())
calc.run([smiles])
properties = calc.get_data()[0]

From SDF file

from cxcalc import CollectCalculator
from cxcalc.contrib.lists import get_all_plugins

structure = open('structure.sdf').read()
calc = CollectCalculator(plugins=get_all_plugins())
calc.run([structure])
properties = calc.get_data()[0]