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TableĀ 1 Numbers of positive and negative samples used for the evaluation

From: A novel descriptor based on atom-pair properties

Dataset name Positive samples Negative samples
MUTAG 125 63
PTC-MM 129 207
PTC-FM 143 206
PTC-MR 152 192
PTC-FR 121 230
BBB 276 139
BIO 159 106
BZR 157 149
COX2 148 155
DHFR 124 269
ER 181 265