rdkit_db.py 文件源码

def getData(con, lo):
    query = DOWNLOAD_QUERY.format(
        ','.join(['"{}"'.format(x) for x in DOWNLOAD_COLS]),
        DOWNLOAD_TABLE,
        LELIMIT,
        lo)
    print(query)

    df = pd.read_sql(
        sql = query,
        con = con)

    df.columns = ['canonical_smiles']

    # fingerDf = computeDescriptors(df)
    fingerDf = computeMACCS(df)

    mergedDf = pd.concat([df, fingerDf], axis=1)

    return mergedDf