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Fish_calculator.py
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82 lines (76 loc) · 5.31 KB
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import Fish_Alerts as Fish
import pandas as pd
from rdkit import Chem
'''Note:
Every time you add something here you have to add the functions in file.py alerts_index, calculator and alerts
'''
def descriptor(mol: Chem.rdchem.Mol):
fish1=[]; fish2=[]; fish3=[]; fish4=[]; fish5=[]; fish6=[]; fish7=[]; fish8=[]; fish9=[]; fish10=[]; fish11=[]; fish12=[]; fish13=[]; fish14=[]; fish15=[]; fish16=[]; fish18=[]; fish19=[]; fish20=[]; fish21=[]; fish22=[]; fish23=[]; fish24=[];fish27=[]; fish28=[];fish29=[]; fish30=[]; fish31=[]; ToxRead0=[]; ToxRead1=[]; ToxRead2=[]; ToxRead3=[]; ToxRead4=[]; ToxRead5=[]; ToxRead6=[]; ToxRead8=[]; ToxRead10=[]; ToxRead12=[]; ToxRead14=[]; ToxRead16=[]; ToxRead18=[]; ToxRead20=[]; ToxRead22=[]; ToxRead23=[]; ToxRead25=[]; ToxRead27=[]; ToxRead29=[]; ToxRead31=[]; ToxRead33=[]; ToxRead35=[]; ToxRead37=[]; ToxRead39=[]; ToxRead41=[]; ToxRead43=[]; ToxRead45=[]; ToxRead47=[]; ToxRead49=[]; ToxRead51=[]
lst_chemical_fish=[fish1, fish2, fish3, fish4, fish5, fish6, fish7, fish8, fish9, fish10, fish11, fish12, fish13, fish14, fish15, fish16, fish18, fish19, fish20, fish21, fish22, fish23, fish24, fish27, fish28, fish29, fish30, fish31, ToxRead0, ToxRead1, ToxRead2, ToxRead3, ToxRead4, ToxRead5, ToxRead6, ToxRead8, ToxRead10, ToxRead12, ToxRead14, ToxRead16, ToxRead18, ToxRead20, ToxRead22, ToxRead23, ToxRead25, ToxRead27, ToxRead29, ToxRead31, ToxRead33, ToxRead35, ToxRead37, ToxRead39, ToxRead41, ToxRead43, ToxRead45, ToxRead47, ToxRead49, ToxRead51]
if mol != 'none':
fish1.append(Fish.fish1(mol))
fish2.append(Fish.fish2(mol))
fish3.append(Fish.fish3(mol))
fish4.append(Fish.fish4(mol))
fish5.append(Fish.fish5(mol))
fish6.append(Fish.fish6(mol))
fish7.append(Fish.fish7(mol))
fish8.append(Fish.fish8(mol))
fish9.append(Fish.fish9(mol))
fish10.append(Fish.fish10(mol))
fish11.append(Fish.fish11(mol))
fish12.append(Fish.fish12(mol))
fish13.append(Fish.fish13(mol))
fish14.append(Fish.fish14(mol))
fish15.append(Fish.fish15(mol))
fish16.append(Fish.fish16(mol))
#fish17.append(Fish.fish17(mol))
fish18.append(Fish.fish18(mol))
fish19.append(Fish.fish19(mol))
fish20.append(Fish.fish20(mol))
fish21.append(Fish.fish21(mol))
fish22.append(Fish.fish22(mol))
fish23.append(Fish.fish23(mol))
fish24.append(Fish.fish24(mol))
#fish26.append(Fish.fish26(mol))
fish27.append(Fish.fish27(mol))
fish28.append(Fish.fish28(mol))
fish29.append(Fish.fish29(mol))
fish30.append(Fish.fish30(mol))
fish31.append(Fish.fish31(mol))
ToxRead0.append(Fish.ToxRead0(mol))
ToxRead1.append(Fish.ToxRead1(mol))
ToxRead2.append(Fish.ToxRead2(mol))
ToxRead3.append(Fish.ToxRead3(mol))
ToxRead4.append(Fish.ToxRead4(mol))
ToxRead5.append(Fish.ToxRead5(mol))
ToxRead6.append(Fish.ToxRead6(mol))
ToxRead8.append(Fish.ToxRead8(mol))
ToxRead10.append(Fish.ToxRead10(mol))
ToxRead12.append(Fish.ToxRead12(mol))
ToxRead14.append(Fish.ToxRead14(mol))
ToxRead16.append(Fish.ToxRead16(mol))
ToxRead18.append(Fish.ToxRead18(mol))
ToxRead20.append(Fish.ToxRead20(mol))
ToxRead22.append(Fish.ToxRead22(mol))
ToxRead23.append(Fish.ToxRead23(mol))
ToxRead25.append(Fish.ToxRead25(mol))
ToxRead27.append(Fish.ToxRead27(mol))
ToxRead29.append(Fish.ToxRead29(mol))
ToxRead31.append(Fish.ToxRead31(mol))
ToxRead33.append(Fish.ToxRead33(mol))
ToxRead35.append(Fish.ToxRead35(mol))
ToxRead37.append(Fish.ToxRead37(mol))
ToxRead39.append(Fish.ToxRead39(mol))
ToxRead41.append(Fish.ToxRead41(mol))
ToxRead43.append(Fish.ToxRead43(mol))
ToxRead45.append(Fish.ToxRead45(mol))
ToxRead47.append(Fish.ToxRead47(mol))
ToxRead49.append(Fish.ToxRead49(mol))
ToxRead51.append(Fish.ToxRead51(mol))
else:
for chem_group in lst_chemical_fish:
chem_group.append('none')
out = pd.DataFrame(list(zip(fish1, fish2, fish3, fish4, fish5, fish6, fish7, fish8, fish9, fish10, fish11, fish12, fish13, fish14, fish15, fish16, fish18, fish19, fish20, fish21, fish22, fish23, fish24,fish27, fish28, fish29, fish30, fish31, ToxRead0, ToxRead1, ToxRead2, ToxRead3, ToxRead4, ToxRead5, ToxRead6, ToxRead8, ToxRead10, ToxRead12, ToxRead14, ToxRead16, ToxRead18, ToxRead20, ToxRead22, ToxRead23, ToxRead25, ToxRead27, ToxRead29, ToxRead31, ToxRead33, ToxRead35, ToxRead37, ToxRead39, ToxRead41, ToxRead43, ToxRead45, ToxRead47, ToxRead49, ToxRead51)),
columns=["fish1", "fish2", "fish3", "fish4", "fish5", "fish6", "fish7", "fish8", "fish9", "fish10", "fish11", "fish12", "fish13", "fish14", "fish15", "fish16", "fish18", "fish19", "fish20", "fish21", "fish22", "fish23", "fish24", "fish27", "fish28", "fish29", "fish30", "fish31", "ToxRead0", "ToxRead1", "ToxRead2", "ToxRead3", "ToxRead4", "ToxRead5", "ToxRead6", "ToxRead8", "ToxRead10", "ToxRead12", "ToxRead14", "ToxRead16", "ToxRead18", "ToxRead20", "ToxRead22", "ToxRead23", "ToxRead25", "ToxRead27", "ToxRead29", "ToxRead31", "ToxRead33", "ToxRead35", "ToxRead37", "ToxRead39", "ToxRead41", "ToxRead43", "ToxRead45", "ToxRead47", "ToxRead49", "ToxRead51"])
return out