A csv format file is required, in which one of the headers must be "smiles", and the rest - the names of the experiments (targets). The column "mol_id" will be dropped if exist.
link: http://moleculenet.ai/datasets-1/
| Class | Activity |
|---|---|
| Inactive | 822 |
| Active | 691 |
link: http://moleculenet.ai/datasets-1/
| Class | Activity |
|---|---|
| Inactive | 1372 |
| Active | 112 |
