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generation_evaluation_results.csv ADDED
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+ input_smiles,generated_smiles,valid,similarity,lipinski_pass,input_index
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151
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152
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153
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154
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155
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156
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157
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158
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159
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160
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161
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162
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163
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164
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165
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166
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167
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168
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169
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170
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171
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172
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173
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174
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175
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176
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177
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178
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179
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180
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181
+ n1c2cc3c(cc2ncc1)[C@@H]4CNC[C@H]3C4,N1=C2C=C3C(=CC2=NC=C1)[C@@H1]4CNC[C@H1]3C4NN,True,0.5142857142857142,True,3
182
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183
+ n1c2cc3c(cc2ncc1)[C@@H]4CNC[C@H]3C4,N1=C2C=C3C(=CC2=NC=C1)[C@@H1]4CNC[C@H1]3C4N5C=NN=N5,True,0.43902439024390244,True,3
184
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185
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186
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187
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188
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189
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190
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191
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192
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193
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194
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195
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196
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197
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198
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199
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200
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201
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