diff --git a/examples/article/Code5.py b/examples/article/Code5.py index 1e5d63f6..d28142b6 100644 --- a/examples/article/Code5.py +++ b/examples/article/Code5.py @@ -1,20 +1,10 @@ from rdkit import Chem -from mordred import RingCount, Calculator - -desc = RingCount.RingCount() -mol = Chem.MolFromSmiles("c1ccccc1") -mols = [ - Chem.MolFromSmiles(smi) - for smi in [ - "CCCCCC", - "C1CCCC1", - "C1CCCCC1", - ] -] +from mordred import Calculator +from mordred.RingCount import RingCount # Start Code 5 calc = Calculator() -calc.register(desc) -print(calc(mol)) -print(list(calc.map(mols))) +calc.register(RingCount()) +print(calc(Chem.MolFromSmiles("c1ccccc1"))) +print(list(calc.map([Chem.MolFromSmiles("c1ccccc1"), Chem.MolFromSmiles("CCCCCC")]))) diff --git a/examples/article/Code6.py b/examples/article/Code6.py index 6c2af26d..61027842 100644 --- a/examples/article/Code6.py +++ b/examples/article/Code6.py @@ -3,10 +3,9 @@ from mordred import Calculator from mordred.GeometricalIndex import Radius3D -mol2D = Chem.MolFromSmiles("c1ccccc1") - # Start Code 6 calc = Calculator(Radius3D) -err, = calc(mol2D) +result = calc(Chem.MolFromSmiles("c1ccccc1")) +err = result[0] print(repr(err)) print(err.error) diff --git a/examples/article/Code7.py b/examples/article/Code7.py index 02074796..82d084e3 100644 --- a/examples/article/Code7.py +++ b/examples/article/Code7.py @@ -2,11 +2,9 @@ from mordred import Calculator, descriptors -mol = Chem.MolFromSmiles("c1ccccc1") - # Start Code 7 calc = Calculator(descriptors) -result = calc(mol) +result = calc(Chem.MolFromSmiles("c1ccccc1")) result_dict = result.drop_missing().asdict() print(len(result_dict)) print(result_dict["SLogP"]) diff --git a/examples/article/Code8.py b/examples/article/Code8.py index f7667a09..b2dc9db6 100644 --- a/examples/article/Code8.py +++ b/examples/article/Code8.py @@ -3,11 +3,9 @@ from mordred.SLogP import SLogP from mordred.Lipinski import Lipinski -mol = Chem.MolFromSmiles("c1ccccc1") - # Start Code 8 slogp = SLogP() lipinski = Lipinski() product_term = slogp * lipinski print(str(product_term)) -print(product_term(mol)) +print(product_term(Chem.MolFromSmiles("c1ccccc1")))