6
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1 # -*- coding: utf-8 -*-
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2 """
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3 Created on Thu Jul 19 13:45:05 2018
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4
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5 @author: Marta
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6 """
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7
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8 from Bio import SeqIO
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9 import numpy as np
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10 import pandas as pd
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11 from auxiliar import free_energy,freq_base
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12 from Bio.Seq import Seq
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13 from Bio.SeqRecord import SeqRecord
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14 from Bio.Alphabet import IUPAC
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15 from auxiliar import get_bacteria, get_families, get_max_pssm, get_scores, get_lifecycle
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16
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17 #division of the test genome in sequences of 65 bp
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18 def get_testseqs65(form,fic,both=False):
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19 ALL = []
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20 indexes = []
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21 a = 0
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22 rec = SeqIO.read(fic,form)
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23 genome = rec.seq
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24 i = 0
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25 j = 65
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26 while j < len(genome):
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27 s = genome[i:j]
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28 ALL.append([1,i,j,s])
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29 i += 20
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30 j += 20
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31 a += 1
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32 indexes.append(rec.name+":"+str(a))
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33 if both:
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34 comp = genome.reverse_complement()
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35 size = len(rec.seq)
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36 i = 0
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37 j = 65
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38 while j < len(comp):
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39 s = comp[i:j]
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40 ALL.append([-1,size-j,size-i,s])
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41 i += 20
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42 j += 20
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43 a += 1
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44 indexes.append(rec.name+":"+str(a))
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45 df = pd.DataFrame(ALL, index=indexes, columns=['strand','iniprom','endprom','seq'])
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46 return df
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47
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48 #calculate the scores of all sequences (similar to get_posScores and get_negScores)
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49 def get_testScores(loc,test):
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50 scores = []
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51 posis = []
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52 sizes = []
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53 dic = {}
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54 for ind,row in test.iterrows():
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55 _,window = ind.split(':')
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56 strand = row['strand']
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57 ini = row['iniprom']
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58 end = row['endprom']
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59 seq = row['seq']
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60 pos = [ini,end,strand]
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61 dic[window] = pos
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62 s = seq
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63 score10_6,pos10_6 = get_scores(os.path.join(loc,'pssm10_6.txt'), s)
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64 maxi10_6 = get_max_pssm(os.path.join(loc,'pssm10_6.txt'))
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65 score10_8,pos10_8 = get_scores(os.path.join(loc,'pssm10_8.txt'), s)
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66 maxi10_8 = get_max_pssm(os.path.join(loc,'pssm10_8.txt'))
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67 scores23,pos23 = get_scores(os.path.join(loc,'pssm_23.txt'), s)
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68 maxi23 = get_max_pssm(os.path.join(loc,'pssm_23.txt'))
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69 scores21,pos21 = get_scores(os.path.join(loc,'pssm_21.txt'), s)
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70 maxi21 = get_max_pssm(os.path.join(loc,'pssm_21.txt'))
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71 scores27,pos27 = get_scores(os.path.join(loc,'pssm_27.txt'), s)
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72 maxi27 = get_max_pssm(os.path.join(loc,'pssm_27.txt'))
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73 scores32,pos32 = get_scores(os.path.join(loc,'pssm_32.txt'), s)
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74 maxi32 = get_max_pssm(os.path.join(loc,'pssm_32.txt'))
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75 score23 = max(scores23)
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76 score21 = max(scores21)
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77 score27 = max(scores27)
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78 score32 = max(scores32)
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79 maxiphage = max(score23,score21,score27,score32)
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80 if maxiphage == score23: phage_max = score23*maxi23
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81 elif maxiphage == score21: phage_max = score21*maxi21
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82 elif maxiphage == score27: phage_max = score27*maxi27
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83 elif maxiphage == score32: phage_max = score32*maxi32
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84 score35_6,pos35_6 = get_scores(os.path.join(loc,'pssm35_6.txt'), s)
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85 maxi35_6 = get_max_pssm(os.path.join(loc,'pssm35_6.txt'))
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86 score35_9,pos35_9 = get_scores(os.path.join(loc,'pssm35_9.txt'), s)
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87 maxi35_9 = get_max_pssm(os.path.join(loc,'pssm35_9.txt'))
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88 score35_t4,pos35_t4 = get_scores(os.path.join(loc,'pssm35_t4.txt'), s)
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89 maxi35_t4 = get_max_pssm(os.path.join(loc,'pssm35_t4.txt'))
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90 score35_cbb,pos35_cbb = get_scores(os.path.join(loc,'pssm35_cbb.txt'), s)
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91 maxi35_cbb = get_max_pssm(os.path.join(loc,'pssm35_cbb.txt'))
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92 score35_lb,pos35_lb = get_scores(os.path.join(loc,'pssm35_lb.txt'),s)
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93 maxi35_lb = get_max_pssm(os.path.join(loc,'pssm35_lb.txt'))
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94 score35_mu, pos35_mu = get_scores(os.path.join(loc,'pssm35_mu.txt'),s)
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95 maxi35_mu = get_max_pssm(os.path.join(loc,'pssm35_mu.txt'))
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96
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97 dists6 = []
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98 score6 = []
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99 for p in pos10_6:
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100 for a in range(14,22):
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101 d = p-a-6
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102 if d >= 0:
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103 s10 = score10_6[p]
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104 s35_6 = score35_6[d]
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105 score6.append([s35_6,s10])
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106 dists6.append([d,p])
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107 dists9 = []
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108 score9 = []
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109 for p in pos10_6:
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110 for a in range(11,14):
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111 d = p-a-9
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112 if d >= 0:
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113 s10 = score10_6[p]
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114 s35_9 = score35_9[d]
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115 score9.append([s35_9,s10])
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116 dists9.append([d,p])
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117 distst4 = []
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118 scoret4 = []
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119 distscbb = []
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120 scorecbb = []
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121 for p in pos10_6:
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122 for a in range(16,18):
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123 d = p-a-7
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124 if d >= 0:
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125 s10 = score10_6[p]
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126 s35_t4 = score35_t4[d]
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127 s35_cbb = score35_cbb[d]
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128 scoret4.append([s35_t4,s10])
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129 distst4.append([d,p])
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130 scorecbb.append([s35_cbb,s10])
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131 distscbb.append([d,p])
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132
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133
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134 distsmu = []
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135 scoremu = []
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136 for p in pos10_6:
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137 d = p-16-14
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138 if d >= 0:
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139 s10 = score10_6[p]
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140 s35_mu = score35_mu[d]
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141 scoremu.append([s35_mu,s10])
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142 distsmu.append([d,p])
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143
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144 distslb = []
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145 scorelb = []
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146 for p in pos10_6:
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147 d = p-13-14
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148 if d >= 0:
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149 s10 = score10_6[p]
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150 s35_lb = score35_lb[d]
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151 scorelb.append([s35_lb,s10])
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152 distslb.append([d,p])
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153
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154 soma6 = [sum(x) for x in score6]
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155 soma9 = [sum(x) for x in score9]
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156 somat4 = [sum(x) for x in scoret4]
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157 somacbb = [sum(x) for x in scorecbb]
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158 somamu = [sum(x) for x in scoremu]
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159 somalb = [sum(x) for x in scorelb]
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160
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161 maxi6 = max(soma6)
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162 maxi9 = max(soma9)
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163 maxit4 = max(somat4)
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164 maxicbb = max(somacbb)
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165 maximu = max(somamu)
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166 maxilb = max(somalb)
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167 maxi_elems = max(maxi6,maxi9,maxit4,maxicbb,maxilb,maximu)
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168
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169 if maxi_elems == maxilb:
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170 indmax = somalb.index(maxilb)
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171 sc35 = scorelb[indmax][0]
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172 sc10 = scorelb[indmax][1]
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173 score_elems = [sc35,sc10]
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174 posel = distslb[indmax]
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175 size35 = 14
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176 elems_maxi = sc35*maxi35_lb+sc10*maxi10_6
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177 elif maxi_elems == maximu:
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178 indmax = somamu.index(maximu)
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179 sc35 = scoremu[indmax][0]
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180 sc10 = scoremu[indmax][1]
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181 score_elems = [sc35,sc10]
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182 posel = distsmu[indmax]
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183 size35 = 14
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184 elems_maxi = sc35*maxi35_mu+sc10*maxi10_6
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185 elif maxi_elems == maxi9:
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186 indmax = soma9.index(maxi9)
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187 sc35 = score9[indmax][0]
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188 sc10 = score9[indmax][1]
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189 score_elems = [sc35,sc10]
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190 posel = dists9[indmax]
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191 size35 = 9
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192 elems_maxi = sc35*maxi35_9+sc10*maxi10_6
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193 elif maxi_elems == maxit4:
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194 indmax = somat4.index(maxit4)
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195 sc35 = scoret4[indmax][0]
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196 sc10 = scoret4[indmax][1]
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197 score_elems = [sc35,sc10]
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198 posel = distst4[indmax]
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199 size35 = 7
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200 elems_maxi = sc35*maxi35_t4+sc10*maxi10_6
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201 elif maxi_elems == maxicbb:
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202 indmax = somacbb.index(maxicbb)
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203 sc35 = scorecbb[indmax][0]
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204 sc10 = scorecbb[indmax][1]
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205 score_elems = [sc35,sc10]
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206 posel = distscbb[indmax]
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207 size35 = 7
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208 elems_maxi = sc35*maxi35_cbb+sc10*maxi10_6
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209 else:
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210 indmax = soma6.index(maxi6)
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211 sc35 = score6[indmax][0]
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212 sc10 = score6[indmax][1]
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213 score_elems = [sc35,sc10]
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214 posel = dists6[indmax]
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215 size35 = 6
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216 elems_maxi = sc35*maxi35_6+sc10*maxi10_6
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217
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218 if score23 == maxiphage:
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219 phage_score = score23
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220 posiphage = scores23.index(score23)
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221 sizephage = 23
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222 elif score21 == maxiphage:
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223 phage_score = score21
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224 posiphage = scores21.index(score21)
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225 sizephage = 21
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226 elif score27 == maxiphage:
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227 phage_score = score27
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228 posiphage = scores27.index(score27)
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229 sizephage = 27
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230 else:
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231 phage_score = score32
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232 posiphage = scores32.index(score32)
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233 sizephage = 32
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234
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235 if elems_maxi >= max(score10_8)*maxi10_8:
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236 i = posel[1]
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237 ext = s[i-3:i-1]
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238 if ext == 'TG': tg = 1
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239 else: tg = 0
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240 if elems_maxi > phage_max: host = 1
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241 else:
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242 host = 0
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243 tg = 0
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244 sc = max(score10_8)
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245 end35 = posel[0]+size35
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246 dist = posel[1]-end35
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247 scores.append([host, score_elems[1],sc,score_elems[0],phage_score,tg,dist,str(seq)])
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248 posis.append([posel[1],posel[0],posiphage])
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249 sizes.append([6,size35,sizephage])
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250 else:
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251 host = 1
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252 sc = max(score10_8)
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253 i = score10_8.index(sc)
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254 ext = s[i-3:i-1]
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255 if ext == 'TG': tg = 1
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256 else: tg = 0
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257 if max(score10_8)*maxi10_8 > phage_max: host = 1
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258 else:
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259 host = 0
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260 tg = 0
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261 end35 = posel[0]+size35
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262 dist = posel[1]-end35
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263 scores.append([host,score_elems[1],sc,score_elems[0],phage_score,tg,dist,str(seq)])
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264 posis.append([i,posel[0],posiphage])
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265 sizes.append([8,size35,sizephage])
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266 score = pd.DataFrame(scores, index=test.index, columns=['host','score10','score10_8','score35','score_phage','tg','dist','seq'])
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267 posis = pd.DataFrame(posis, index=test.index, columns=['pos10','pos35','posphage'])
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268 sizes = pd.DataFrame(sizes, index=test.index, columns=['size10','size35','size_phage'])
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269 df_all = pd.concat([score,posis,sizes],axis=1)
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270 return df_all,dic
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271
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272 def create_dftest(scores_test,dic_window,family,bacteria,lifecycle):
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273 tudo = []
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274 tudo2 = []
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275 for ind,row in scores_test.iterrows():
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276 _,window = ind.split(':')
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277 posis = dic_window[window]
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278 strand=posis[2]
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279 if strand == 1: ini=posis[0]
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280 else: ini=posis[1]
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281 seqprom = row['seq']
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282 score10 = row['score10']
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283 score10_8 = row['score10_8']
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284 score35 = row['score35']
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285 scorephage = row['score_phage']
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286 size10 = row['size10']
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287 size35 = row['size35']
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288 sizephage = row['size_phage']
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289 ini10 = row['pos10']
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290 tg = row['tg']
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291 host = row['host']
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292 ini35 = row['pos35']
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293 dist = row['dist']
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294 end10=ini10+size10
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295 iniphage = row['posphage']
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296 endphage = iniphage+sizephage
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297 if strand == 1:
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298 if host == 0:
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299 new_seq = seqprom[iniphage:endphage]
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300 new_ini = ini+iniphage+1
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301 new_end = ini+endphage
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302 else:
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303 if size10 == 6:
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304 new_seq = seqprom[ini35:end10]
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305 new_ini = ini+ini35+1
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306 new_end = ini+end10
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307 else:
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308 new_seq = seqprom[ini10:end10]
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309 new_ini = ini+ini10+1
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310 new_end = ini+end10
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311 new_pos = '('+str(new_ini)+'..'+str(new_end)+')'
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312 else:
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313 if host == 0:
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314 new_seq = seqprom[iniphage:endphage]
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315 new_ini = ini-endphage+1
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316 new_end = ini-iniphage
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317 else:
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318 if size10 == 6:
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319 new_seq = seqprom[ini35:end10]
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320 new_ini = ini-end10+1
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321 new_end = ini-ini35
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322 else:
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323 new_seq = seqprom[ini10:end10]
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324 new_ini = ini-end10+1
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325 new_end = ini-ini10
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326 new_pos = 'complement('+str(new_ini)+'..'+str(new_end)+')'
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327 if size10 == 6:
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328 size10_6 = 1
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329 else:
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330 size10_6 = 0
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331 if size35 == 6:
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332 size35_6 = 1
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333 size35_7 = 0
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334 size35_9 = 0
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335 size35_14 = 0
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336 elif size35 == 7:
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337 size35_6 = 0
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338 size35_7 = 1
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339 size35_9 = 0
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340 size35_14 = 0
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341 elif size35 == 9:
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342 size35_6 = 0
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343 size35_7 = 0
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344 size35_9 = 1
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345 size35_14 = 0
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346 else:
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347 size35_6 = 0
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348 size35_7 = 0
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349 size35_9 = 0
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350 size35_14 = 1
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351 if sizephage == 23:
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352 sizephage_23 = 1
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353 sizephage_21 = 0
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354 sizephage_32 = 0
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355 elif sizephage == 21:
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356 sizephage_23 = 0
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357 sizephage_21 = 1
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358 sizephage_32 = 0
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359 elif sizephage == 32:
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360 sizephage_23 = 0
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361 sizephage_21 = 0
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362 sizephage_32 = 1
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363 else:
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364 sizephage_23 = 0
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365 sizephage_21 = 0
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366 sizephage_32 = 0
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367 if family == 'Podoviridae':
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368 Podo = 1
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369 Sipho = 0
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370 Myo = 0
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371 elif family == 'Siphoviridae':
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372 Podo = 0
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373 Sipho = 1
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374 Myo = 0
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375 elif family == 'Myoviridae':
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376 Podo = 0
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377 Sipho = 0
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378 Myo = 1
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379 else:
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380 Podo = 0
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381 Sipho = 0
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382 Myo = 0
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383 if bacteria == 'Bacillus':
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384 bac = [1,0,0,0,0]
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385 elif bacteria == 'Escherichia coli':
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386 bac = [0,1,0,0,0]
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387 elif bacteria == 'Klebsiella':
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388 bac = [0,0,1,0,0]
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389 elif bacteria == 'Pectobacterium':
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390 bac = [0,0,0,1,0]
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391 elif bacteria == 'Cronobacter':
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392 bac = [0,0,0,0,1]
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393 else:
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394 bac = [0,0,0,0,0]
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395 if lifecycle == 'virulent': tp = 0
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396 else: tp = 1
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397 fe = free_energy(str(seqprom))
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398 AT = freq_base(str(seqprom))
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399 linha = [score10, score10_8, score35, dist, scorephage, fe, AT, host,size10_6,
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400 size35_6, size35_7, size35_9, size35_14,
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401 sizephage_23, sizephage_21,
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402 sizephage_32, tg, Podo, Sipho, Myo,tp]
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403 linha.extend(bac)
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404 tudo.append(linha)
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405 linha2 = [new_pos,str(new_seq), host, size10_6,
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406 score10, score10_8, size35_6, size35_7, size35_9,size35_14,
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407 score35, dist, sizephage_23, sizephage_21,
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408 sizephage_32, scorephage, tg, Podo, Sipho, Myo,tp, fe, AT]
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409 linha2.extend(bac)
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410 tudo2.append(linha2)
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411 df_test = pd.DataFrame(tudo, index=scores_test.index,
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412 columns = ['score10', 'score10_8','score35', 'dist35_10',
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413 'scorephage','fe', 'freqAT',
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414 'host','size10',
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415 'size35_6', 'size35_7','size35_9','size35_14',
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416 'sizephage_23',
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417 'sizephage_21', 'sizephage_32',
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418 'TG', 'Podo', 'Sipho', 'Myo', 'tp',
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419 'Bacillus', 'EColi',
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420 'Pectobacterium','Klebsiella', 'Cronobacter'])
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421 df_INFO = pd.DataFrame(tudo2, index=scores_test.index,
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422 columns = ['Positions','Promoter Sequence','host','size10',
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423 'score10', 'score10_8',
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424 'size35_6', 'size35_7','size35_9','size35_14',
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425 'score35', 'dist35_10','sizephage_23',
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426 'sizephage_21', 'sizephage_32',
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427 'scorephage', 'TG', 'Podo', 'Sipho', 'Myo', 'tp','fe', 'freqAT',
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428 'EColi', 'Salmonella',
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429 'Pectobacterium','Cronobacter', 'Streptococcus'])
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430 return df_test,df_INFO
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431
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432
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433 def get_predictions(scaler_file,model_file,test,df_testinfo,threshold):
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434 from sklearn.externals import joblib
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435 scaler = joblib.load(scaler_file)
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436 model = joblib.load(model_file)
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437 feat_scaled = pd.DataFrame(scaler.transform(test.iloc[:,:7]),index =test.index, columns=test.columns[:7])
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438 TEST_scaled = pd.concat([feat_scaled,test.iloc[:,7:]],axis=1)
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439 scores = model.predict_proba(TEST_scaled)
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440 pos_scores = np.empty((TEST_scaled.shape[0],0), float)
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441 for x in scores: pos_scores = np.append(pos_scores,x[1])
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442 try: positive_indexes = np.nonzero(pos_scores>float(threshold))[0] #escolher os positivos, podia ser escolher com score > x
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443 except ValueError: return 'The threshold value is not a float'
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444 else:
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445 if len(positive_indexes) == 0: return None
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446 else:
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447 positive_windows = TEST_scaled.index[positive_indexes]
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448 INFO = df_testinfo.loc[positive_windows,['Positions','Promoter Sequence']]
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449 promoter_type = []
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450 for x in df_testinfo.loc[positive_windows,'host'].tolist():
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451 if x == 0: promoter_type.append('phage')
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452 else: promoter_type.append('host')
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453 INFO['Type'] = promoter_type
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454 INFO['Scores'] = np.around(pos_scores[positive_indexes],decimals=3)
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455 INFO.index = positive_windows
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456 return INFO
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457
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458
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459 def get_finaldf(test,rec):
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460 new_df = test.groupby(['Positions'])
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461 groups = list(new_df.groups.keys())
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462 for i in range(len(groups)-1):
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463 for j in range(i, len(groups)):
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464 if 'complement' in groups[i]: inii = int(groups[i][11:].split('..')[0])
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465 else: inii = int(groups[i][1:].split('..')[0])
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466 if 'complement' in groups[j]: inij = int(groups[j][11:].split('..')[0])
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467 else: inij = int(groups[j][1:].split('..')[0])
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468 if inij < inii:
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469 temp = groups[i]
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470 groups[i] = groups[j]
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471 groups[j] = temp
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472 new_inds = []
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473 for g in groups:
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474 inds = new_df.groups[g]
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475 if len(inds) == 1: new_inds.append(inds[0])
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476 else:
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477 maxi = max(new_df.get_group(g)['Scores'])
|
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478 i = new_df.groups[g][new_df.get_group(g)['Scores']==maxi][0]
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479 new_inds.append(i)
|
|
480
|
|
481 output = test.loc[new_inds,:]
|
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482 strands = []
|
|
483 new_pos = []
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|
484 old_pos = output['Positions'].tolist()
|
|
485
|
|
486 from Bio.SeqFeature import SeqFeature, FeatureLocation
|
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487 feats = rec.features
|
|
488 for ind, row in output.iterrows():
|
|
489 pos = row['Positions']
|
|
490 if 'complement' in pos:
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|
491 strands.append('-')
|
|
492 new_pos.append(pos[10:])
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|
493 ini,end= pos[11:-1].split('..')
|
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494 new_loc = FeatureLocation(int(ini),int(end),strand=-1)
|
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495 else:
|
|
496 strands.append('+')
|
|
497 new_pos.append(pos)
|
|
498 ini,end= pos[1:-1].split('..')
|
|
499 new_loc = FeatureLocation(int(ini),int(end),strand=1)
|
|
500 feat = SeqFeature(new_loc, type='regulatory',qualifiers={'regulatory_class':['promoter'], 'note=':['predicted by PhagePromoter']})
|
|
501 feats.append(feat)
|
|
502
|
|
503 output.insert(loc=0, column='Strand', value=strands)
|
|
504 output['Positions'] = new_pos
|
|
505 output.to_html('output.html',index=False, justify='center')
|
|
506 recs = []
|
|
507 i = 0
|
|
508 for ind,row in output.iterrows():
|
|
509 s = Seq(row['Promoter Sequence'])
|
|
510 posis = old_pos[i]
|
|
511 typ = row['Type']
|
|
512 score = row['Scores']
|
|
513 sq = SeqRecord(seq=s, id=ind, description=typ+' '+posis+' score='+str(score))
|
|
514 recs.append(sq)
|
|
515 i += 1
|
|
516 SeqIO.write(recs, 'output.fasta','fasta')
|
|
517 new_rec = rec
|
|
518 new_rec.seq.alphabet = IUPAC.IUPACAmbiguousDNA()
|
|
519 new_feats = sorted(feats, key=lambda x: x.location.start)
|
|
520 new_rec.features = new_feats
|
|
521 SeqIO.write(new_rec,'output.gb','genbank')
|
|
522
|
|
523 if __name__== "__main__":
|
|
524
|
|
525 import sys
|
|
526 import os
|
|
527 __location__ = os.path.realpath(os.path.join(os.getcwd(), os.path.dirname(__file__)))
|
|
528
|
|
529 gen_format = sys.argv[1]
|
|
530 genome_file = sys.argv[2]
|
|
531 both = sys.argv[3]
|
|
532 threshold = sys.argv[4]
|
|
533 family = sys.argv[5]
|
|
534 host = sys.argv[6]
|
|
535 phage_type = sys.argv[7]
|
|
536 model = sys.argv[8]
|
|
537 '''
|
|
538 gen_format = 'genbank'
|
|
539 genome_file = 'test-data/NC_015264.gb'
|
|
540 both = False
|
|
541 threshold = '0.50'
|
|
542 family = 'Podoviridae'
|
|
543 host = 'Pseudomonas'
|
|
544 phage_type = 'virulent'
|
|
545 model = 'SVM2400'
|
|
546 #model = 'ANN1600'
|
|
547 '''
|
|
548
|
|
549 rec = SeqIO.read(genome_file, gen_format)
|
|
550 test_windows = get_testseqs65(gen_format, genome_file,both)
|
|
551 try: score_test,dic_window = get_testScores(__location__,test_windows)
|
|
552 except IndexError: print('Error. Input sequence can only have A,C,G or T')
|
|
553 else:
|
|
554 df_test,df_testinfo = create_dftest(score_test,dic_window,family,host,phage_type)
|
|
555 if model == 'ANN1600':
|
|
556 scaler_file = os.path.join(__location__, 'scaler1600.sav')
|
|
557 model_file = os.path.join(__location__, 'model1600.sav')
|
|
558 preds = get_predictions(scaler_file, model_file, df_test,df_testinfo,threshold)
|
|
559 if preds is None: print('There is no sequence with a score value higher or equal to the threshold '+str(threshold))
|
|
560 elif type(preds) == str: print(preds)
|
|
561 else: output = get_finaldf(preds,rec)
|
|
562 else:
|
|
563 scaler_file = os.path.join(__location__, 'scaler2400.sav')
|
|
564 model_file = os.path.join(__location__, 'model2400.sav')
|
|
565 new_df_test = df_test.iloc[:,[0,1,2,3,4,5,6,7,8,9,13,14,16,17,19,20,22,24,25]]
|
|
566 preds = get_predictions(scaler_file, model_file, new_df_test,df_testinfo,threshold)
|
|
567 if preds is None: print('There is no sequence with a score value higher or equal to the threshold '+str(threshold))
|
|
568 elif type(preds) == str: print(preds)
|
|
569 else: output = get_finaldf(preds,rec)
|
|
570
|