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peaks_main.py
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peaks_main.py
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from ctypes import c_long
import apvalidation.peak_validator as peaks
unicode_dashes = " - ־ ᠆ ‐ ‑ ‒ - – — ― ⁻ ₋ − ﹘ ﹣ －"
def test_validate():
smiles_string = "O=C1CCC[C@@]2([H])C(CCC[C@@]21[H])=O"
H_valid = "13.0, (13.5-13.9), 15.5, 15.3, 12.4 ₋ 14.6"
H_bug = "10, (10-11), 10"
H_invalid_characters = "1H NMR (CD3OD, 500 MHz) δ 1.03 (d, J = 7.0 Hz, 3H, H-8)"
H_invalid_list_format = "13 (13.5-14.2) 34.5 67.3 12.4 ₋ 14.6"
H_warning_range = "19, (13.5-13.9), 15.5, 15.3, 12.4 ₋ 14.6"
H_invalid_range = "13, (13.5 14.2), 34.5, 67.3, (12.4, 14.6)"
H_invalid_number = "10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10"
temp_warning = 360
freq_warning = 1500
temp_error = -20
freq_error = -20
C_valid = "20, (20.5-25.2), 64.7, 76.3, 21.4 ₋ 22.6"
C_invalid_characters = "1H NMR (CD3OD, 500 MHz) δ 1.03 (d, J = 7.0 Hz, 3H, H-8)"
C_invalid_list_format = "11 (11.5-15.2) 64.7 76.3 1.4 ₋ 19.6"
C_warning_range = "250, (20.5-25.2), 64.7, 76.3, 21.4 ₋ 22.6"
C_invalid_range = "11, (11.5,15.2), 64.7, 76.3, 1.4 ₋ 19.6"
temp_valid = 300
freq_valid = 800
output_valid = peaks.Validate.validate(
H_text_block = H_valid,
C_text_block = C_valid,
smiles = smiles_string,
solvent = "test_solvent",
h_frequency = freq_valid,
h_temperature = temp_valid,
c_frequency = freq_valid,
c_temperature = temp_valid,
reference = "test_reference"
)
print(f"Valid: {output_valid}")
invalid_number = peaks.Validate.validate(
H_text_block = H_invalid_number,
C_text_block = C_valid,
smiles = smiles_string,
solvent = "test_solvent",
h_frequency = freq_valid,
h_temperature = temp_valid,
c_frequency = freq_valid,
c_temperature = temp_valid,
reference = "test_reference"
)
print(f"Invalid Number of H atoms: {invalid_number}")
output_warning_ranges = peaks.Validate.validate(
H_text_block = H_warning_range,
C_text_block = C_warning_range,
smiles = smiles_string,
solvent = "test_solvent",
h_frequency = freq_warning,
h_temperature = temp_warning,
c_frequency = freq_warning,
c_temperature = temp_warning,
reference = "test_reference",
)
print(f"Warning Ranges: {output_warning_ranges}")
invalid_temp_freq = peaks.Validate.validate(
H_text_block = H_valid,
C_text_block = C_valid,
smiles = smiles_string,
solvent = "test_solvent",
h_frequency = freq_valid,
h_temperature = temp_error,
c_frequency = freq_valid,
c_temperature = temp_error,
reference = "test_reference"
)
print(f"Invalid Temp Freq: {invalid_temp_freq}")
output_invalid_characters = peaks.Validate.validate(
H_text_block = H_invalid_range,
C_text_block = C_invalid_range,
smiles = smiles_string,
solvent = "test_solvent",
h_frequency = freq_warning,
h_temperature = temp_warning,
c_frequency = freq_warning,
c_temperature = temp_warning,
reference = "test_reference",
)
print(f"Invalid Characters: {output_invalid_characters}")
output_invalid_list_format = peaks.Validate.validate(
H_text_block = H_invalid_list_format,
C_text_block = C_invalid_list_format,
smiles = smiles_string,
solvent = "test_solvent",
h_frequency = temp_valid,
h_temperature = freq_valid,
c_frequency = temp_valid,
c_temperature = freq_valid,
reference = "test_reference",
)
print(f"Invalid List: {output_invalid_list_format}")
output_invalid_range = peaks.Validate.validate(
H_text_block = H_invalid_range,
C_text_block = C_invalid_range,
smiles = smiles_string,
solvent = "test_solvent",
h_frequency = temp_valid,
h_temperature = freq_valid,
c_frequency = temp_valid,
c_temperature = freq_valid,
reference = "test_reference",
)
print(f"Invalid Range: {output_invalid_range}")
output_no_temp = peaks.Validate.validate(
H_text_block = H_valid,
C_text_block = C_valid,
smiles = smiles_string,
solvent = "test_solvent",
h_frequency = freq_valid,
h_temperature = None,
c_frequency = freq_valid,
c_temperature = None,
reference = "test_reference"
)
print(f"No Temperature: {output_no_temp}")
test_parse = peaks.Convert.convert_to_float_list(H_valid)
test_parse_sort = peaks.Convert.sort_list_desc(test_parse)
print(f"TEST CONVERT VALID: {test_parse_sort}")
test_parse_bug = peaks.Convert.convert_to_float_list(H_bug)
print(f"TEST CONVERT BUG: {test_parse_bug}")
test_parse_bug_sort = peaks.Convert.sort_list_desc(test_parse_bug)
print(f"TEST CONVERT BUG ORDER: {test_parse_bug_sort}")
legacy_ver_test = peaks.Validate.legacy_validate(
H_text_block = H_valid,
C_text_block = C_valid,
smiles = smiles_string,
)
print(f"Lecay Validate: {legacy_ver_test}")
legacy_ver_test = peaks.Validate.legacy_validate(
H_text_block = "",
C_text_block = C_valid,
smiles = smiles_string,
)
print(f"Legacy H 空っぽ: {legacy_ver_test}")
legacy_ver_test = peaks.Validate.legacy_validate(
H_text_block = H_valid,
C_text_block = "",
smiles = smiles_string,
)
print(f"Legacy C 空っぽ: {legacy_ver_test}")
legacy_ver_test = peaks.Validate.legacy_validate(
H_text_block = "",
C_text_block = "",
smiles = smiles_string,
)
print(f"Legacy 二つ空っぽ: {legacy_ver_test}")
legacy_ver_test = peaks.Validate.legacy_validate(
H_text_block = "sdf",
C_text_block = "dsf",
smiles = smiles_string,
)
print(f"Legacy invalid char: {legacy_ver_test}")
legacy_ver_test = peaks.Validate.legacy_validate(
H_text_block = H_warning_range,
C_text_block = C_warning_range,
smiles = smiles_string,
)
print(f"Legacy warning: {legacy_ver_test}")
# def test_sanghoon():
# H_test1 = "11.87, 8.85, 8.83, 8.83, 8.52, 8.50, 8.14, 8.10, 8.09, 8.08, 8.08, 8.07, 8.07, 7.62, 7.62, 7.61, 7.61, 7.61, 7.61, 7.60, 7.60, 4.18, 2.46"
# C_test1 = "166.83, 155.98, 154.49, 152.69, 149.21, 146.77, 137.35, 124.64, 121.07, 120.78, 102.91, 56.34, 17.82"
# smiles_test1 = "COC1=CC(C2=CC=CC=N2)=NC(/C=N/O)=C1SC"
# output_test1 = peaks.Validate.validate(H_test1, C_test1, smiles_test1, )
# print(f"Test1: {output_test1}")
# if output_test1 == "Both lists are valid":
# converted_H_list1 = peaks.Convert.convert(H_test1)
# converted_C_list1 = peaks.Convert.convert(C_test1)
# print(f"Converted H test1: {converted_H_list1}")
# print(f"Converted C test1: {converted_C_list1}")
# def test_convert():
# H_invalid = "13.0, (13.5-13.9), 34.5, 67.3, 12.4 ₋ 14.6"
# C_valid = "140, 25, 75, 100, 54"
# smiles_test = "COC1=CC(C2=CC=CC=N2)=NC(/C=N/O)=C1SC"
# validation_test = peaks.Validate.validate(H_invalid, C_valid, smiles_test)
# print(validation_test)
# if validation_test == "Both lists are valid":
# converted_list = peaks.Convert.convert(H_invalid)
# original_list = H_invalid
# print(f'Converted: {converted_list}')
# print(f'Original {original_list}')
# Test Validate
test_validate()
# test_convert()
# test_sanghoon()