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**Benchmarking and testing datasets**: - `fda_approved_nr.smi` - 1515 FDA-approved drugs obtained from [DrugBank][1]. - `toxnet_nr.smi` - 3035 toxic molecules obtained from [HSDB][2]. - `kegg_nr.smi` - 3682 drugs obtained from [KEGG Drug][3]. - `t3db_nr.smi` - 1283 toxic molecules obtained from [T3DB][4]. - `dude_actives_nr.smi` - 17499 bioactive molecules obtained from [DUD-E][5]. - `nat_nubbe_nr.smi` - 1008 natural products obtained from [NuBBE][6]. - `nat_unpd_nr.smi` - 81372 natural products obtained from [UNPD][7]. - `tcm600_nr.smi` - 5883 traditional Chinese medicines obtained from [Database@Taiwan][8]. **Training datasets**: - `train_SA_data.smi` - a dataset to train the SAscore predictor. - `train_Tox_data.smi` - a dataset to train the toxicity classifier. [1]: [2]: [3]: [4]: [5]: [6]: [7]: [8]:
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