DrugProps lipinski filter

Description

Check drug-likeness of a compound using Lipinski Rule of Five (Ro5), Veber, Pfizer 3/75, Egan, and Ghose filters. Returns MW, cLogP, HBD, HBA, TPSA, RotBonds, Csp3 fraction, and pass/fail status for each filter. Essential first step in hit-to-lead optimization. Lipinski Ro5 (pass = drug-like): MW≤500, cLogP≤5, HBD≤5, HBA≤10 (max 1 violation). Veber (oral bioavailability): RotBonds≤10, TPSA≤140. Pfizer 3/75 (reduces promiscuity): cLogP≤3, TPSA≥75. Examples: aspirin ('CC(=O)Oc1ccccc1C(=O)O') pa...

Quick Install

Installation

pip install tooluniverse

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