figshare
Browse

smiles_77M_6_features.parquetcondition_GPT_77M_6C

dataset
posted on 2024-06-13, 08:41 authored by Wen XingWen Xing

File 1 : 77M molecules with calculated 6 features: molecular weight, number of non-hydrogen atoms, ring count, hydrophobicity, quantitative estimation of drug-likeness (QED), and synthetic accessibility score (SAS)
File 2: Pre-trained parameters for a GPT like transformer based conditional molecule generator

Funding

Basic grant The SINTEF Foundation (Primary Industry)

The Research Council of Norway

Find out more...

History

Usage metrics

    Licence

    Exports

    RefWorks
    BibTeX
    Ref. manager
    Endnote
    DataCite
    NLM
    DC