Molecular Property Panel - exact cited descriptors (no AI)

What it is

Compute an EXACT, CITED property panel over an explicit atom-bond graph - MW (IUPAC 2021 masses), logP (Hansch-Leo 1979 pi-additivity), TPSA (Ertl 2000), HBD/HBA (Lipinski 2001), rotatable bonds (Veber 2002), ring count (cyclomatic), heavy-atom count, and Rule-of-Five / Veber derived flags - with NO model, NO training, and NO tuning to any target. Also derives the per-fragment additive descriptor (FragmentProps) that anchors CPU/GPU identity in the molecular-design sampler. HONEST: EXACT describes the COMPUTATION, not chemical truth; logP and pKa carry applicability flags and pKa returns "not applicable" rather than guessing when no aromatic parent is supplied.

Honest scope

Authorities cited

• IUPAC Commission on Isotopic Abundances and Atomic Weights, Standard Atomic Weights 2021.
• Hansch & Leo, Substituent Constants for Correlation Analysis in Chemistry and Biology, Wiley, 1979.
• Ertl, Rohde & Selzer, J. Med. Chem. 2000, 43, 3714 (topological polar surface area).
• Lipinski et al., Adv. Drug Deliv. Rev. 2001, 46, 3 (Rule of Five; HBD/HBA definitions).
• Veber et al., J. Med. Chem. 2002, 45, 2615 (rotatable bonds; oral bioavailability).
• Hammett 1937; Hansch, Leo & Taft, Chem. Rev. 1991, 91, 165 (sigma constants for pKa).