s18h024 revised this on 26 Jul 2021

振動数と赤外線強度を抜き出すやつ。InChIを抜く部分を追記。

import pandas as pd import csv import pubchempy as pup import os import time element = [] files =os.listdir("./edit/imput") element_z = [f for f in files if os.path.isfile(os.path.join("./edit/imput", f))] for j in element_z: a=j.replace(".log","") element.append(a) failed_element = ["Water","Vaseline","IWC","OMEGA"] flag = False for i in element: try: ary_f = ["Frequencies"] ary_r = ["IR Inten"] ary_i = ["InChI"] path = "./edit/imput/"+i + ".log" path_j = "./edit/output/" + i + ".csv" req = ["MolecularFormula","inchi"] #////////////////////////// # TEST ELEMENT i = "Water" # TEST ELEMENT #///////////////////////// out = pup.get_properties(req,i,'name') print(out[0]) ary_i.append(out[0].get("InChI")) time.sleep(1) with open(path,"r") as d: for i, line in enumerate(d): if 'Frequencies' in line: data = line.replace("Frequencies --","") print(data) datas = data.split() for l in datas: ary_f.append(l) elif 'IR Inten' in line: data = line.replace("IR Inten --","") datas = data.split() for m in datas: ary_r.append(m) # jsondata = {} # jsondata [i] = { # "Frequencies" : ary_f, # "IR Inten" : ary_i, # "InChI": inchi # } with open(path_j,"w") as j: writer = csv.writer(j) writer.writerow(ary_f) with open(path_j,"a") as a: writer = csv.writer(a) writer.writerow(ary_r) with open(path_j,"a") as b: writer = csv.writer(b) writer.writerow(ary_i) # 実数の配列に # 変更 except: failed_element.append(i) flag = True if flag == True: cnt = 0 with open("./edit/imput/failedelement.txt","w") as c: for i in failed_element: c.write(failed_element[cnt]) c.write("\n") cnt = cnt +1 import pandas as pd import csv import pubchempy as pup import os import time element = [] files =os.listdir("/Users/ozaki/Desktop/push/edit/imput") element_z = [f for f in files if os.path.isfile(os.path.join("/Users/ozaki/Desktop/push/edit/imput", f))] for j in element_z: a=j.replace(".log","") element.append(a) failed_element = ["Water","Vaseline","IWC","OMEGA"] flag = False for i in element: try: ary_f = ["Frequencies"] ary_r = ["IR Inten"] ary_i = ["InChI"] path = "/Users/ozaki/Desktop/push/edit/imput/"+i + ".log" path_j = "/Users/ozaki/Desktop/push/edit/output/" + i + ".csv" req = ["MolecularFormula","inchi"] #////////////////////////// # TEST ELEMENT i = "Water" # TEST ELEMENT #///////////////////////// out = pup.get_properties(req,i,'name') print(out[0]) ary_i.append(out[0].get("InChI")) time.sleep(1) with open(path,"r") as d: for i, line in enumerate(d): if 'Frequencies' in line: data = line.replace("Frequencies --","") print(data) datas = data.split() for l in datas: ary_f.append(l) elif 'IR Inten' in line: data = line.replace("IR Inten --","") datas = data.split() for m in datas: ary_r.append(m) # jsondata = {} # jsondata [i] = { # "Frequencies" : ary_f, # "IR Inten" : ary_i, # "InChI": inchi # } with open(path_j,"w") as j: writer = csv.writer(j) writer.writerow(ary_f) with open(path_j,"a") as a: writer = csv.writer(a) writer.writerow(ary_r) with open(path_j,"a") as b: writer = csv.writer(b) writer.writerow(ary_i) # 実数の配列に # 変更 except: failed_element.append(i) flag = True if flag == True: cnt = 0 with open("/Users/ozaki/Desktop/push/edit/output/failedelement.txt","w") as c: for i in failed_element: c.write(failed_element[cnt]) c.write("\n") cnt = cnt +1

s18h024 revised this on 26 Jul 2021

振動数と赤外線強度を抜き出すやつ。InChIを抜く部分を追記。

import pandas as pd import csv import pubchempy as pup import os import time element = [] files =os.listdir("/Users/ozaki/Desktop/push/edit/imput") element_z = [f for f in files if os.path.isfile(os.path.join("/Users/ozaki/Desktop/push/edit/imput", f))] for j in element_z: a=j.replace(".log","") element.append(a) failed_element = ["Water","Vaseline","IWC","OMEGA"] flag = False for i in element: try: ary_f = ["Frequencies"] ary_r = ["IR Inten"] ary_i = ["InChI"] path = "/Users/ozaki/Desktop/push/edit/imput/"+i + ".log" path_j = "/Users/ozaki/Desktop/push/edit/output/" + i + ".csv" req = ["MolecularFormula","inchi"] #////////////////////////// # TEST ELEMENT i = "Water" # TEST ELEMENT #///////////////////////// out = pup.get_properties(req,i,'name') print(out[0]) ary_i.append(out[0].get("InChI")) time.sleep(1) with open(path,"r") as d: for i, line in enumerate(d): if 'Frequencies' in line: data = line.replace("Frequencies --","") print(data) datas = data.split() for l in datas: ary_f.append(l) elif 'IR Inten' in line: data = line.replace("IR Inten --","") datas = data.split() for m in datas: ary_r.append(m) # jsondata = {} # jsondata [i] = { # "Frequencies" : ary_f, # "IR Inten" : ary_i, # "InChI": inchi # } with open(path_j,"w") as j: writer = csv.writer(j) writer.writerow(ary_f) with open(path_j,"a") as a: writer = csv.writer(a) writer.writerow(ary_r) with open(path_j,"a") as b: writer = csv.writer(b) writer.writerow(ary_i) # 実数の配列に # 変更 except: failed_element.append(i) flag = True if flag == True: cnt = 0 with open("/Users/ozaki/Desktop/push/edit/output/failedelement.txt","w") as c: for i in failed_element: c.write(failed_element[cnt]) c.write("\n") cnt = cnt +1