Given SMILES, calculate
- QED (quantitative estimate of drug-likeness) score, Bickerton et al., Nat. Chem. 4, 90 (2012)
- NP (natural product-likeness) score, Ertl et al., J. Chem. Inf. Model 48, 68 (2008)
- SA (synthetic accessibility) score, Ertl and Schuffenhauer, J. Cheminformatics 1, 8 (2009)
- Böttcher (molecular complexity) score, Böttcher, J. Chem. Inf. Model 56, 462 (2016)
- RFI and RCI (ring fusion density, ring complexity index) scores, ctdTools
- fsp3 (fraction sp3 carbons)