opsin&python | 化学命名与smiles转换

OPSIN

OPSIN is a Java library for IUPAC name-to-structure conversion offering high recall and precision on organic chemical nomenclature.

Java 8 (or higher) is required for OPSIN 2.6.0

Supported outputs are SMILES, CML (Chemical Markup Language) and InChI (IUPAC International Chemical Identifier)

import os
import subprocess

def name2smi(cname):
    with open("IUPACNAME.txt",