ToxiVerse

Upload a dataset

ToxiVerse accepts Comma-Separated Values (CSV) and Structure Data Format (SDF). You can upload or import up to 1000 chemicals. For best results, provide a balanced set (e.g., similar numbers of actives and inactives, or a uniform value range). During upload, rows are removed if required fields are missing (SMILES, Activity, or Compound ID), SMILES are invalid/unparsable, Compound IDs are duplicated (first kept), InChI conversion fails, or the activity values are not truly binary when a binary type is selected. Uploaded/imported datasets will appear in the “Select dataset” list below.

Upload a dataset.

Choose a file type to upload a new dataset. For CSV, include a SMILES column and enter column names exactly as they appear (case-sensitive).

Choose file format:

CSV Download Sample CSV

SDF Download Sample SDF

Select file Compound ID (e.g., CID; must be a property in SDF or a column in CSV)

Activity column (e.g., Activity_Binary or Activity_Reg; must be a property in SDF or a column in CSV)

SMILES column (CSV only) (e.g., SMILES)

Select dataset type

Binary

Continuous

Upload a dataset

Upload a dataset.

Select dataset type

Import a PubChem Bioassay.