Commit 7b56998e authored by Auston Li's avatar Auston Li
Browse files

Add ROTB and AROM to molecular property calculations

parent a606d215
Loading
Loading
Loading
Loading
+3 −1
Original line number Diff line number Diff line
@@ -25,7 +25,9 @@ def get_smiles_feature(self, smiles):
        f"LOGP: {p.ALOGP:.2f}, "
        f"HBA (Hydrogen Bond Acceptors): {p.HBA}, "
        f"HBD (Hydrogen Bond Donors): {p.HBD}, "
        f"PSA (Polar Surface Area): {p.PSA:.2f}"
        f"PSA (Polar Surface Area): {p.PSA:.2f}, "
        f"ROTB (Rotatble Bonds): {p.ROTB}, "
        f"AROM (Aromatic Rings): {p.AROM}"
    )
    return formatted_result