Python get_prj Examples

Example #1

File: predict.py Project: shunsunsun/ECPredict

def yield_sooting_index(smiles: list, backend: str = 'padel') -> tuple:

    # Temp. force to PaDEL
    backend = 'padel'
    trained_prj = get_prj('YSI', backend)
    return (trained_prj.use(smiles, backend),
            TEST_MED_ABS_ERRORS['YSI_{}'.format(backend)])

Example #2

File: predict.py Project: shunsunsun/ECPredict

def research_octane_number(smiles: list, backend: str = 'padel') -> tuple:

    trained_prj = get_prj('RON', backend)
    return (trained_prj.use(smiles, backend),
            TEST_MED_ABS_ERRORS['RON_{}'.format(backend)])

Example #3

File: predict.py Project: shunsunsun/ECPredict

def octane_sensitivity(smiles: list, backend: str = 'padel') -> tuple:

    trained_prj = get_prj('OS', backend)
    return (trained_prj.use(smiles, backend),
            TEST_MED_ABS_ERRORS['OS_{}'.format(backend)])

Example #4

File: predict.py Project: shunsunsun/ECPredict

def pour_point(smiles: list, backend: str = 'padel') -> tuple:

    trained_prj = get_prj('PP', backend)
    return (trained_prj.use(smiles, backend),
            TEST_MED_ABS_ERRORS['PP_{}'.format(backend)])

Example #5

File: predict.py Project: shunsunsun/ECPredict

def kinematic_viscosity(smiles: list, backend: str = 'padel') -> tuple:

    trained_prj = get_prj('KV', backend)
    return (trained_prj.use(smiles, backend),
            TEST_MED_ABS_ERRORS['KV_{}'.format(backend)])