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main.py
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import os
import nmrglue as ng
from apvalidation.extract.extract_jcampdx import Jcampdx
from apvalidation.extract_core import extract_jdx
from apvalidation.mnova_jdx_reader import separate_mnova_jdx
from apvalidation.peak_validator import Validate as Peak_Validate
from apvalidation.file_validation import find_path_and_extract
# input_file = "test_files/MNOVA_jdx/Combined JEOL jdx/combinedJEOLpart2.jdx"
# save_location = "test_files/testing_save_singles/test_folder_6"
# saved_path = separate_mnova_jdx(input_file, save_location)
# print(saved_path)
# for filename in os.listdir(saved_path):
# read_output = Jcampdx.read([os.path.join(saved_path, filename)])
# find_param_output = Jcampdx.find_params(read_output)
# print(f"find_paramoutput = {find_param_output}")
# result = Peak_Validate.validate(
# H_text_block="13.0, (13.5-13.9), 12.4 - 14.6, 10.0",
# C_text_block="20, 20, 20",
# smiles="CCCC=CCCC=CCC\CCC/CCC\CCCC",
# solvent="D2O",
# h_frequency=300,
# h_temperature=300,
# c_frequency=300,
# c_temperature=300,
# reference="DMSO",
# )
# result = Peak_Validate.validate(
# H_text_block="",
# C_text_block="10.1, 20, 20",
# smiles="CCCC=CCCC=CCC\CCC/CCC\CCCC",
# solvent="D2O",
# h_frequency=None,
# h_temperature=None,
# c_frequency=300,
# c_temperature=300,
# reference="DMSO",
# )
# print("peak result")
# print(result)
# from apvalidation.extract_varian import Varian
# input_file = "./procpar"
# Varian.remove_personal_info(input_file)
# metadata = find_path_and_extract("./apvalidation/test/test_bruker_jdx.zip", is_second_time = False)
# print(metadata)
# metadata = find_path_and_extract("./apvalidation/test/Lagriamide_B.zip", is_second_time = False)
# print(metadata)
# regular_jdx = ng.jcampdx.read(filename="/workspaces/apvalidation/apvalidation/test/JEOL/ I1_85_02_ PULSE ACQUISITION_exp_1.jdx")
# print("regular_jdx is")
# print(regular_jdx)
# print("\n--------------------\n")
# regular_jdx = ng.jcampdx.read(filename="/workspaces/apvalidation/apvalidation/test/JEOL_DX/1H NMR to check_ zg30_exp_1.dx")
# print("DX is")
# print(regular_jdx)
# print("\n\n\n-------JEOL.zip-------")
# metadata = find_path_and_extract("./apvalidation/test/JEOL.zip", is_second_time = False)
# print(metadata)
# extract_jdx(
# "./apvalidation/test/",
# "JEOL.zip",
# "jeol_output",
# "./apvalidation/test/output/",
# )
# print("\n\n\n-------test_bruker_jdx.zip-------")
# metadata = find_path_and_extract("./apvalidation/test/test_bruker_jdx.zip", is_second_time = False)
# print(metadata)
# print("\n\n\n-------Granaticin_C.zip-------")
# metadata = find_path_and_extract("./apvalidation/test/Granaticin_C.zip", is_second_time = False)
# print(metadata)
# print("\n\n\n-------JEOL_DX.zip-------")
# metadata = find_path_and_extract("./apvalidation/test/JEOL_DX.zip", is_second_time = False)
# print(metadata)
# extract_jdx(
# "./apvalidation/test/",
# "JEOL_DX.zip",
# "jeol_output",
# "./apvalidation/test/output/",
# )
# metadata = find_path_and_extract("./apvalidation/test/JEOL.zip")
# print(metadata)
# print("----")
# metadata = find_path_and_extract("./apvalidation/test/salarin_C_failed_exp_type.zip")
# print(metadata)
# metadata = find_path_and_extract("./apvalidation/test/endolide_E_NMR_RAW_HMBC_ONLY.zip")
# print(metadata)
# test_dir_path = "./apvalidation/test"
# for filename in os.listdir(test_dir_path):
# file_path = os.path.join(test_dir_path, filename)
# # Check if the file ends with ".zip"
# if filename.endswith(".zip") and os.path.isfile(file_path):
# # Execute the code on the ZIP file
# print("--------------------------------")
# print(f"processing file {file_path}")
# try:
# metadata = find_path_and_extract(file_path, is_second_time = False)
# print("VVVVVVVVVVVV sucessfully processed VVVVVVVVVVV")
# print(metadata)
# except Exception as e:
# print("FFFFFFFFFFFFF failed to process FFFFFFFFFFFFF")
# print(e)
metadata = find_path_and_extract("./apvalidation/test/original_data_OUOOPZLKXKPBSH-ZFPZKZBNSA-N.zip")
print(metadata)
# metadata = find_path_and_extract("./apvalidation/test/test_dept.zip")
# print(metadata)