INNER CODE UNIT · Python

AromaticProportion

dataprofessor/streamlit_freecodecamp · app_10_regression_bioinformatics_solubility/solubility-app.py:16

def AromaticProportion(m):
  aromatic_atoms = [m.GetAtomWithIdx(i).GetIsAromatic() for i in range(m.GetNumAtoms())]
  aa_count = []
  for i in aromatic_atoms:
    if i==True:
      aa_count.append(1)
  AromaticAtom = sum(aa_count)
  HeavyAtom = Descriptors.HeavyAtomCount(m)
  AR = AromaticAtom/HeavyAtom
  return AR

def generate(smiles, verbose=False):

    moldata= []
    for elem in smiles:
        mol=Chem.MolFromSmiles(elem)
        moldata.append(mol)

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