update examples

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")])))

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)

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"])

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")))