def Decriptor_generator(self, ps):
protein = PyPro()
protein.ReadProteinSequence(ps)
DS_1 = protein.GetAAComp()
# print len(DS_1)
#DS_2 = protein.GetDPComp()
# print len(DS_2)
#DS_3 = protein.GetTPComp() # takes time
# print len(DS_3)
DS_4 = protein.GetTriad()
DS_5 = protein.GetPAAC(lamda=5, weight=0.5) # takes time
DS_6 = protein.GetAPAAC(lamda=5, weight=0.5) # takes time
DS_7 = protein.GetCTD()
DS_8 = protein.GetGearyAuto()
DS_9 = protein.GetMoranAuto()
DS_10 = protein.GetMoreauBrotoAuto()
DS_11 = protein.GetQSO()
DS_12 = protein.GetSOCN()
DS_ALL = {}
for DS in (DS_1, DS_4, DS_5, DS_6, DS_7, DS_8, DS_9, DS_10, DS_11,
DS_12):
DS_ALL.update(DS)
# print len(DS_ALL)
return DS_ALL
def Protein_gen(data, Proteingroup):
import numpy as np
from pydpi.pypro import PyPro
protein = PyPro()
HP_list, D_list = [], []
for ii in range(len(data)):
p = data[ii]
protein.ReadProteinSequence(p)
keys, values = [], []
for jj in Proteingroup:
if jj == '0': #All descriptors 2049
res = protein.GetALL()
elif jj == '1': #amino acid composition 20
res = protein.GetAAComp()
elif jj == '2': #dipeptide composition 400
res = protein.GetDPComp()
elif jj == '3': #Tripeptide composition 8000
res = protein.GetTPComp()
elif jj == '4': #Moreau-Broto autocorrelation 240
res = protein.GetMoreauBrotoAuto()
elif jj == '5': #Moran autocorrelation 240
res = protein.GetMoranAuto()
elif jj == '6': #Geary autocorrelation 240
res = protein.GetGearyAuto()
elif jj == '7': #composition,transition,distribution 21+21+105
res = protein.GetCTD()
elif jj == '8': #conjoint triad features 343
res = protein.GetTriad()
elif jj == '9': #sequence order coupling number 60
res = protein.GetSOCN(30)
elif jj == '10': #quasi-sequence order descriptors 100
res = protein.GetQSO()
elif jj == '11': #pseudo amino acid composition 50
res = protein.GetPAAC(30)
keys.extend(res.keys())
values.extend(res.values())
if ii == 0:
HP_list = keys
D_list.append(values)
else:
D_list.append(values)
D_Pro = np.zeros((len(D_list), len(HP_list)), dtype=float)
for k in range(len(D_list)):
D_Pro[k, :] = D_list[k]
#Variance threshold std > 0.01
import Descriptors_Selection as DesSe
ind_var = DesSe.VarinceThreshold(D_Pro)
D_Pro = D_Pro[:, ind_var]
HP_list = np.array(HP_list)[ind_var]
H_Pro = np.reshape(HP_list, (1, len(HP_list)))
Array_Pro = np.append(H_Pro, D_Pro, axis=0)
return Array_Pro
def get_paac_sequence(sequence, lamb):
from pydpi.pypro import PyPro
protein = PyPro()
protein.ReadProteinSequence(sequence)
dictionary = protein.GetPAAC(lamda=lamb)
result = []
for i in range(1, 20 + lamb + 1):
result.append(dictionary['PAAC' + str(i)])
return result
def descriptor_generator(self, protein_sequence):
obj_PyPro = PyPro()
obj_PyPro.ReadProteinSequence(protein_sequence)
ds1 = obj_PyPro.GetAAComp()
ds2 = obj_PyPro.GetDPComp()
ds3 = obj_PyPro.GetPAAC(lamda=30)
ds4 = obj_PyPro.GetCTD()
ds5 = obj_PyPro.GetQSO()
ds6 = obj_PyPro.GetTriad()
ds_all = []
# This is use to append since sequentially add .. otherwise update() function update not sequentially
for ds in (ds1, ds2, ds3, ds4, ds5, ds6):
ds_all.append(ds)
return ds_all
def Decriptor_generator(self, ps):
protein = PyPro()
protein.ReadProteinSequence(ps)
moran = protein.GetPAAC(lamda=5,weight=0.5)
DS_1 = protein.GetAPAAC(lamda=5,weight=0.5)
DS_2 = protein.GetCTD()
DS_3 = protein.GetDPComp()
DS_4 = protein.GetGearyAuto()
DS_5 = protein.GetMoranAuto()
DS_6 = protein.GetMoreauBrotoAuto()
DS_7 = protein.GetQSO()
DS_8 = protein.GetSOCN()
DS_9 = protein.GetTPComp()
DS_ALL = {}
for DS in (DS_1,DS_2,DS_3,DS_4,DS_5,DS_6,DS_7,DS_8,DS_9,moran):
DS_ALL.update(DS)
return DS_ALL
def describe_sequences():
path = r"C:\Users\Patrick\OneDrive - University College Dublin\Bioinformatics\HemolyticStudies\BOTH_peptides.json"
aa_letters = [
'A', 'C', 'D', 'E', 'F', 'G', 'H', 'I', 'K', 'L', 'M', 'N', 'P', 'Q',
'R', 'S', 'T', 'V', 'W', 'Y'
]
di_letters = ["%s%s" % (a, b) for a in aa_letters for b in aa_letters]
tri_letters = [
"%s%s%s" % (a, b, c) for a in aa_letters for b in aa_letters
for c in aa_letters
]
conjoint_letters = ["A", "I", "Y", "H", "R", "D", "C"]
letters = {
1: aa_letters,
2: di_letters,
3: tri_letters,
4: conjoint_letters
}
#Conjoint src = https://bmcbioinformatics.biomedcentral.com/articles/10.1186/s12859-015-0828-1
conjoint_dict = {
"A": "A",
"G": "A",
"V": "A",
"I": "I",
"L": "I",
"F": "I",
"P": "I",
"Y": "Y",
"M": "Y",
"T": "Y",
"S": "Y",
"H": "H",
"N": "H",
"Q": "H",
"W": "H",
"R": "R",
"K": "R",
"D": "D",
"E": "D",
"C": "C",
}
def counter(string, seq_type):
'''
A function for counting the number of letters present.
Returns a list of (letter, #occurances) tuples.
'''
l = len(string)
d = {i: 0 for i in letters[seq_type]}
if seq_type == 1:
for s in string:
try:
d[s] += 1.0
except KeyError:
d[s] = 1.0
d = {k: d[k] / l for k in d}
if seq_type == 2:
for a in range(l - 1):
s = string[a:a + seq_type]
try:
d[s] += 1.0
except KeyError:
d[s] = 1.0
d = {k: d[k] / (l - 1) for k in d}
if seq_type == 3:
for a in range(l - 2):
s = string[a:a + seq_type]
try:
d[s] += 1.0
except KeyError:
d[s] = 1.0
d = {k: d[k] / (l - 2) for k in d}
return d
def counter_boolean(string, seq_type):
'''
A function for counting the number of letters present.
Returns a list of (letter, #occurances) tuples.
'''
l = len(string)
d = {i: 0 for i in letters[seq_type]}
if seq_type == 1:
for s in string:
try:
d[s] = 1.0
except KeyError:
d[s] = 1.0
if seq_type == 2:
for a in range(l - 1):
s = string[a:a + seq_type]
try:
d[s] = 1.0
except KeyError:
d[s] = 1.0
return d
def counter_abs(string, seq_type):
'''
A function for counting the number of letters present.
Returns a list of (letter, #occurances) tuples.
'''
l = len(string)
d = {i: 0 for i in letters[seq_type]}
if seq_type == 1:
for s in string:
try:
d[s] = d[s] + 1.0
except KeyError:
d[s] = 1.0
if seq_type == 2:
for a in range(l - 1):
s = string[a:a + seq_type]
try:
d[s] = d[s] + 1.0
except KeyError:
d[s] = 1.0
return d
def residue_distribution(all_residues, seq_type, dp):
'''
Takes as arguments a string with letters, and the type of sequence represented.
Returns an alphabetically ordered string of relative frequencies, correct to three decimal places.
'''
d = counter(all_residues, seq_type)
if seq_type == 1:
residue_counts = list(
sorted([(i, d[i]) for i in letters[seq_type]
])) ##Removes ambiguous letters
elif seq_type == 2:
residue_counts = list(
sorted([(i, d[i]) for i in letters[seq_type] if dp[i] >= 50]))
elif seq_type == 3:
residue_counts = list(
sorted([(i, d[i]) for i in letters[seq_type] if tp[i] >= 20]))
elif seq_type == 4:
residue_counts = list(
sorted([(i, d[i]) for i in letters[seq_type]]))
r_c = [i[1] for i in residue_counts]
dis = np.array([
r_c,
])
return dis
def residue_boolean(all_residues, seq_type, dp):
'''
Takes as arguments a string with letters, and the type of sequence represented.
Returns an alphabetically ordered string of relative frequencies, correct to three decimal places.
'''
d = counter_boolean(all_residues, seq_type)
if seq_type == 1:
residue_counts = list(
sorted([(i, d[i]) for i in letters[seq_type]
])) ##Removes ambiguous letters
elif seq_type == 2:
residue_counts = list(
sorted([(i, d[i]) for i in letters[seq_type] if dp[i] >= 50]))
r_c = [i[1] for i in residue_counts]
dis = np.array([
r_c,
])
return dis
def residue_abs(all_residues, seq_type, dp):
'''
Takes as arguments a string with letters, and the type of sequence represented.
Returns an alphabetically ordered string of relative frequencies, correct to three decimal places.
'''
d = counter_abs(all_residues, seq_type)
if seq_type == 1:
residue_counts = list(
sorted([(i, d[i]) for i in letters[seq_type]
])) ##Removes ambiguous letters
elif seq_type == 2:
residue_counts = list(
sorted([(i, d[i]) for i in letters[seq_type] if dp[i] >= 50]))
r_c = [i[1] for i in residue_counts]
dis = np.array([
r_c,
])
return dis
with open(path, "r") as f:
text = f.read()
peptides = eval(text)["Peptides"]
train_peptides, test_peptides = train_test_split(peptides,
test_size=0.15,
random_state=42)
train_peptides_seqs = [peptide["seq"] for peptide in train_peptides]
for peptide in peptides:
if peptide["seq"] in train_peptides_seqs:
peptide["train"] = True
else:
peptide["train"] = False
print(len([p for p in peptides if p["train"] == True]))
print(len([p for p in peptides if p["train"] == False]))
new_peptides = []
for peptide in peptides:
if peptide["train"] == True:
new_peptide = peptide.copy()
new_seq = ''.join(reversed(peptide["seq"]))
new_peptide["seq"] = new_seq
new_peptides.append(new_peptide)
#peptides.extend(new_peptides)
random.shuffle(peptides)
print(len([p for p in peptides if p["train"] == True]))
print(len([p for p in peptides if p["train"] == False]))
print("doubling complete")
dp = {i: 0 for i in letters[2]}
tp = {i: 0 for i in letters[3]}
name_i = 0
for peptide in peptides:
temp_set = set()
seq = peptide["seq"]
l = len(seq)
for a in range(l - 1):
s = seq[a:a + 2]
temp_set.add(s)
for s in temp_set:
dp[s] = dp[s] + 1
for peptide in peptides:
temp_set = set()
seq = peptide["seq"]
l = len(seq)
for a in range(l - 2):
s = seq[a:a + 3]
temp_set.add(s)
for s in temp_set:
tp[s] = tp[s] + 1
for peptide in peptides:
peptide["conjoint_seq"] = "".join(
[conjoint_dict[letter] for letter in peptide["seq"]])
for peptide in peptides:
globdesc = GlobalDescriptor(peptide["seq"])
globdesc.calculate_all(amide=peptide["cTer"] == "Amidation")
ctdc = CTD.CalculateC(peptide["seq"])
ctdc_keys = list(sorted(list([key for key in ctdc])))
ctdc_vals = np.array([[ctdc[key] for key in ctdc_keys]])
conjointtriad = ConjointTriad.CalculateConjointTriad(peptide["seq"])
conjointtriad_keys = list(sorted(list([key for key in conjointtriad])))
conjointtriad_vals = np.array(
[[conjointtriad[key] for key in conjointtriad_keys]])
conjoint_dis = residue_distribution(peptide["conjoint_seq"], 4, None)
#peptide["GlobalDescriptor"] = globdesc
#print(peptide["GlobalDescriptor"].descriptor)
#Eisenberg hydrophobicity consensus
#Take most of the values from here
pepdesc = PeptideDescriptor(peptide["seq"], "eisenberg")
pepdesc.calculate_global(modality="mean", append=True)
pepdesc.calculate_global(modality="max", append=True)
pepdesc.calculate_moment(modality="max", append=True)
pepdesc.calculate_moment(modality="mean", append=True)
#pepdesc.calculate_profile(append=True, prof_type = "uH")
pepdesc.load_scale("Ez")
pepdesc.calculate_global(modality="mean", append=True)
pepdesc.calculate_global(modality="max", append=True)
pepdesc.load_scale("aasi")
pepdesc.calculate_global(append=True)
pepdesc.calculate_moment(modality="max", append=True)
pepdesc.calculate_moment(modality="mean", append=True)
pepdesc.load_scale("abhprk")
pepdesc.calculate_global(modality="mean", append=True)
pepdesc.calculate_global(modality="max", append=True)
pepdesc.load_scale("charge_acid")
pepdesc.calculate_global(modality="mean", append=True)
pepdesc.calculate_global(modality="max", append=True)
pepdesc.calculate_moment(modality="max", append=True)
pepdesc.calculate_moment(modality="mean", append=True)
pepdesc.load_scale("cougar")
pepdesc.calculate_global(modality="mean", append=True)
pepdesc.calculate_global(modality="max", append=True)
pepdesc.load_scale("gravy")
pepdesc.calculate_global(modality="mean", append=True)
pepdesc.calculate_global(modality="max", append=True)
pepdesc.calculate_moment(modality="max", append=True)
pepdesc.calculate_moment(modality="mean", append=True)
pepdesc.load_scale("hopp-woods")
pepdesc.calculate_global(modality="mean", append=True)
pepdesc.calculate_global(modality="max", append=True)
pepdesc.calculate_moment(modality="max", append=True)
pepdesc.calculate_moment(modality="mean", append=True)
pepdesc.load_scale("kytedoolittle")
pepdesc.calculate_global(modality="mean", append=True)
pepdesc.calculate_global(modality="max", append=True)
pepdesc.calculate_moment(modality="max", append=True)
pepdesc.calculate_moment(modality="mean", append=True)
pepdesc.load_scale("ppcali")
pepdesc.calculate_global(modality="mean", append=True)
pepdesc.calculate_global(modality="max", append=True)
pepdesc.load_scale("msw")
pepdesc.calculate_global(modality="mean", append=True)
pepdesc.calculate_global(modality="max", append=True)
pepdesc.load_scale("charge_phys")
pepdesc.calculate_moment(modality="max", append=True)
pepdesc.calculate_moment(modality="mean", append=True)
pepdesc.calculate_global(modality="mean", append=True)
pepdesc.calculate_global(modality="max", append=True)
pepdesc.load_scale("flexibility")
pepdesc.calculate_moment(modality="max", append=True)
pepdesc.calculate_moment(modality="mean", append=True)
pepdesc.calculate_global(modality="mean", append=True)
pepdesc.calculate_global(modality="max", append=True)
pepdesc.load_scale("bulkiness")
pepdesc.calculate_moment(modality="max", append=True)
pepdesc.calculate_moment(modality="mean", append=True)
pepdesc.calculate_global(modality="mean", append=True)
pepdesc.calculate_global(modality="max", append=True)
pepdesc.load_scale("TM_tend")
pepdesc.calculate_moment(modality="max", append=True)
pepdesc.calculate_moment(modality="mean", append=True)
pepdesc.calculate_global(modality="mean", append=True)
pepdesc.calculate_global(modality="max", append=True)
pepdesc.load_scale("mss")
pepdesc.calculate_moment(modality="max", append=True)
pepdesc.calculate_moment(modality="mean", append=True)
pepdesc.calculate_global(modality="mean", append=True)
pepdesc.calculate_global(modality="max", append=True)
pepdesc.load_scale("t_scale")
pepdesc.calculate_global(modality="mean", append=True)
pepdesc.calculate_global(modality="max", append=True)
pepdesc.load_scale("peparc")
pepdesc.calculate_arc(modality="max", append=True)
pepdesc.calculate_arc(modality="mean", append=True)
pepdesc.load_scale("msw")
pepdesc.calculate_global(modality="mean", append=True)
pepdesc.calculate_global(modality="max", append=True)
pepdesc.load_scale("polarity")
pepdesc.calculate_moment(modality="max", append=True)
pepdesc.calculate_moment(modality="mean", append=True)
pepdesc.calculate_global(modality="mean", append=True)
pepdesc.calculate_global(modality="max", append=True)
pepdesc.load_scale("pepcats")
pepdesc.calculate_global(modality="mean", append=True)
pepdesc.calculate_global(modality="max", append=True)
pepdesc.load_scale("isaeci")
pepdesc.calculate_global(modality="mean", append=True)
pepdesc.calculate_global(modality="max", append=True)
pepdesc.load_scale("refractivity")
pepdesc.calculate_moment(modality="max", append=True)
pepdesc.calculate_moment(modality="mean", append=True)
pepdesc.calculate_global(modality="mean", append=True)
pepdesc.calculate_global(modality="max", append=True)
pepdesc.load_scale("z3")
pepdesc.calculate_global(modality="mean", append=True)
pepdesc.calculate_global(modality="max", append=True)
pepdesc.load_scale("z5")
pepdesc.calculate_global(modality="mean", append=True)
pepdesc.calculate_global(modality="max", append=True)
#pepdesc.load_scale("PPCALI")
#pepdesc.calculate_autocorr(2)
#peptide["PeptideDescriptor"] = pepdesc
protein = PyPro()
protein.ReadProteinSequence(peptide["seq"])
paac = protein.GetPAAC(lamda=1, weight=0.05)
paac2 = [[
paac[a] for a in list(
sorted([k for k in paac],
key=lambda x: int(x.replace("PAAC", ""))))
]]
cTer = np.array([[1 if peptide["cTer"] == "Amidation" else 0]])
paac = np.array(paac2)
analysed_seq = ProteinAnalysis(peptide["seq"])
secondary_structure_fraction = np.array(
[analysed_seq.secondary_structure_fraction()])
peptide["TotalDescriptor"] = str(
np.concatenate((pepdesc.descriptor, globdesc.descriptor), axis=1))
try:
pepid = np.array([[
int(peptide["id"].replace("HEMOLYTIK", "").replace(
"DRAMP", "").replace("DBAASP", ""))
]])
except KeyError:
pepid = 0
pep_train = np.array([[1 if peptide["train"] == True else 0]])
freq_1d = residue_distribution(peptide["seq"], 1, dp)
freq_2d = residue_distribution(peptide["seq"], 2, dp)
freq_3d = residue_distribution(peptide["seq"], 3, dp)
freq_1dbool = residue_boolean(peptide["seq"], 1, dp)
freq_2dbool = residue_boolean(peptide["seq"], 2, dp)
freq_1dabs = residue_abs(peptide["seq"], 1, dp)
freq_2dabs = residue_abs(peptide["seq"], 2, dp)
len_peptide = np.array([[len(peptide["seq"])]])
if peptide["activity"] == "YES":
pepact = 1
else:
pepact = 0
pepact = np.array([[pepact]])
peptide_di2 = di2(peptide["seq"])
peptide_di3 = di3(peptide["conjoint_seq"])
####################### AAindex #########################
to_get = [
("CHAM810101", "mean"), #Steric Hinderance
("CHAM810101", "total"), #Steric Hinderance
("KYTJ820101", "mean"), #Hydropathy
("KLEP840101", "total"), #Charge
("KLEP840101", "mean"), #Charge
("MITS020101", "mean"), #Amphiphilicity
("FAUJ830101", "mean"), #Hydrophobic parameter pi
("GOLD730102", "total"), #Residue volume
("MEEJ800101", "mean"), #Retention coefficient in HPLC
("OOBM850105",
"mean"), #Optimized side chain interaction parameter
("OOBM850105",
"total"), #Optimized side chain interaction parameter
("VELV850101", "total"), #Electron-ion interaction parameter
("VELV850101", "mean"), #Electron-ion interaction parameter
("PUNT030102",
"mean"), #Knowledge-based membrane-propensity scale from 3D_Helix
("BHAR880101", "mean"), #Average flexibility indeces
("KRIW790102", "mean"), #Fraction of site occupied by water
("PLIV810101", "mean"), #Partition coefficient
("ZIMJ680102", "mean"), #Bulkiness
("ZIMJ680102", "total"), #Bulkiness
("ZHOH040101", "mean"), #Stability scale
("CHAM820102", "total"), #Free energy solubility in water
#From HemoPi: src = https://github.com/riteshcanfly/Hemopi/blob/master/pcCalculator.java
("HOPT810101", "mean"), #Hydrophilicity
("EISD840101", "mean"), #Hydrophobicity
("FAUJ880109", "total"), #Net Hydrogen
("EISD860101", "mean"), #Solvation
]
tetra_peptides = [
"KLLL", # src = https://github.com/riteshcanfly/Hemopi/blob/master/tetrapos.txt
"GCSC",
"AAAK",
"KLLS",
"LGKL",
"VLKA",
"LLGK",
"LVGA",
"LSDF",
"SDFK",
"SWLR",
"WLRD",
]
tp_bin = []
for t_p in tetra_peptides:
if t_p in peptide["seq"]:
tp_bin.append(1)
else:
tp_bin.append(0)
tp_bin = np.array([tp_bin])
for identifier, mode in to_get:
x = aaf(peptide["seq"], identifier, mode)
aminoacidindeces = np.array([[
aaf(peptide["seq"], identifier, mode)
for identifier, mode in to_get
]])
peptide["array"] = np.concatenate(
(
pepid,
pep_train,
pepdesc.descriptor,
globdesc.descriptor,
len_peptide,
cTer,
secondary_structure_fraction,
aminoacidindeces,
ctdc_vals,
conjointtriad_vals,
tp_bin,
freq_1d,
freq_2d,
freq_3d,
freq_1dbool,
freq_2dbool,
freq_1dabs,
freq_2dabs,
peptide_di2,
peptide_di3, #Conjoint Alphabet
paac,
pepact,
),
axis=1)
#print(peptide["TotalDescriptor"])
x = np.concatenate([peptide["array"] for peptide in peptides], axis=0)
np.save("peptides_array", x, allow_pickle=False)
##############################################################################
# FEATURES PROTEINA
#############################################################################
origin=pd.read_csv('domain_sequences.csv') #ficheiro contendo domínios das proteínas
origin.drop(origin.columns[0], axis=1, inplace=True)
target, ids=origin.iloc[:,0], origin.iloc[:,2]
dprot={}
for i in range(len(ids)):
nome=target[i]
ps=ids[i]
protein=PyPro()
protein.ReadProteinSequence(ps)
temp=pypro.ProteinCheck(ps)
aacomp=AAComposition.CalculateAAComposition(ps)
mor=protein.GetMoranAuto()
moran=[mor[x] for x in mor]
pseudo_aa=protein.GetPAAC(lamda=5, weight=0.05)
dprot[i]=(nome,ps,aacomp,moran,pseudo_aa)
feat_prot=pd.DataFrame.from_dict(dprot, orient='index', columns=['target_id','ps','aacomp','moran','pseudo_aa'])
train=pd.read_csv('features1_2.csv')
train.drop(train.columns[0], axis=1, inplace=True)
final=pd.concat([train, feat_prot], on='target_id', join='left')
final.to_csv('training_df_features.csv')
def Decriptor_generator(infile, lamda, weight, maxlag, destype, out_file):
list_pep_name = []
f = open(infile)
lines = f.readlines()
for line in lines:
if ">" in line:
pass
else:
list_pep_name.append(line.strip('\n'))
out_df = pd.DataFrame()
for seq in list_pep_name:
protein = PyPro()
protein.ReadProteinSequence(seq)
if destype == "GetAAComp":
DS = protein.GetAAComp()
df = pd.DataFrame(DS, index=[0])
elif destype == "GetDPComp":
DS = protein.GetDPComp()
df = pd.DataFrame(DS, index=[0])
elif destype == "GetTPComp":
DS = protein.GetTPComp()
df = pd.DataFrame(DS, index=[0])
elif destype == "GetMoreauBrotoAuto":
DS = protein.GetMoreauBrotoAuto()
df = pd.DataFrame(DS, index=[0])
elif destype == "GetMoranAuto":
DS = protein.GetMoranAuto()
df = pd.DataFrame(DS, index=[0])
elif destype == "GetGearyAuto":
DS = protein.GetGearyAuto()
df = pd.DataFrame(DS, index=[0])
elif destype == "GetCTD":
DS = protein.GetCTD()
df = pd.DataFrame(DS, index=[0])
elif destype == "GetPAAC":
DS = protein.GetPAAC(lamda=int(lamda), weight=float(weight))
df = pd.DataFrame(DS, index=[0])
elif destype == "GetAPAAC":
DS = protein.GetAPAAC(lamda=int(lamda), weight=float(weight))
df = pd.DataFrame(DS, index=[0])
elif destype == "GetSOCN":
DS = protein.GetSOCN(maxlag=int(maxlag))
df = pd.DataFrame(DS, index=[0])
elif destype == "GetQSO":
DS = protein.GetQSO(maxlag=int(maxlag), weight=float(weight))
df = pd.DataFrame(DS, index=[0])
elif destype == "GetTriad":
DS = protein.GetTriad()
df = pd.DataFrame(DS, index=[0])
elif destype == "All":
DS1 = protein.GetAAComp()
DS2 = protein.GetDPComp()
DS3 = protein.GetTPComp()
DS4 = protein.GetMoreauBrotoAuto()
DS5 = protein.GetMoranAuto()
DS6 = protein.GetGearyAuto()
DS7 = protein.GetCTD()
DS8 = protein.GetPAAC(lamda=int(lamda), weight=float(weight))
DS9 = protein.GetAPAAC(lamda=int(lamda), weight=float(weight))
DS10 = protein.GetSOCN(maxlag=int(maxlag))
DS11 = protein.GetQSO(maxlag=int(maxlag), weight=float(weight))
DS12 = protein.GetTriad()
DS = {}
for D in (DS1, DS2, DS3, DS4, DS5, DS6, DS7, DS8, DS9, DS10, DS11,
DS12):
print(D)
DS.update(D)
df = pd.DataFrame(DS, index=[0])
if destype == 'BinaryDescriptor':
out_df = BinaryDescriptor(list_pep_name)
else:
out_df = pd.concat([out_df, df], axis=0)
out_df.to_csv(out_file, index=False, sep='\t')
#seq = getpdb.GetSeqFromPDB(path1+'\\'+val[:4]+".pdb")
f15=len(seq)
#calculating amino acid composition descriptors total 20 descriptors
res=AAComposition.CalculateAAComposition(seq)
k_list1=','.join(c for c in res.keys())
v_list1=','.join(str(c) for c in res.values())
#CTD calculates 147 descriptors
ctd = CTD.CalculateCTD(seq)
k_list2=','.join(c for c in ctd.keys())
v_list2=','.join(str(c) for c in ctd.values())
#pseudo amino acid composition descriptors total 30
protein=PyPro() #protein object
protein.ReadProteinSequence(seq)
paac = protein.GetPAAC(lamda=10,weight=0.05)
k_list3=','.join(c for c in paac.keys())
v_list3=','.join(str(c) for c in paac.values())
#all protein descriptors total 2049
allp=protein.GetALL()
k_list4=','.join(c for c in allp.keys())
v_list4=','.join(str(c) for c in allp.values())
except:
print "\nerror while calculation of features in:\t",f
continue
#fp.write(str(key+"_"+f.replace(".pdb",""))+","+str((line[0])[:locSlash(line[0])-1])+","+str((line[1])[:locSlash(line[1])-1])+","+str((line[2])[:(locSlash(line[2])-1)])+","+str(f15)+","+str(v_list1)+","+str(v_list2)+"\n")
fp.write(str(key+"_"+f.replace(".pdb",""))+","+str((line[0])[:locSlash(line[0])-1])+","+str((line[1])[:locSlash(line[1])-1])+","+str((line[2])[:(locSlash(line[2])-1)])+","+str(f15)+","+str(v_list1)+","+str(v_list2)+","+str(v_list3)+","+str(v_list4)+"\n")
fileTime=time.time()-time1
print "\ntime for file\t"+f+"is\t",fileTime
folderTime=time.time()-time1
print "\ncompletion time for folder\t"+key+"is\t",folderTime