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Peter Ertl (Novartis Pharma AG) - TPSA
Eric Allen (Amgen) - DayPerl translation
Calculation of polar surface area based on fragment contributions (TPSA): Reads a list of SMILES strings from stdin, and writes SMILES and the calculated TPSA on stdout. The program expects "problematic" nitrogens in pentavalent form i.e. nitro groups as -N(=O)=O, N-oxides as c1ccccn1=O, and azides as -N=N#N.
P. Ertl, B. Rohde, P. Selzer Fast Calculation of Molecular Polar Surface Area as a Sum of Fragment-based Contributions and Its Application to the Prediction of Drug Transport Properties, J. Med. Chem. 43, 3714-3717, 2000
Contributed August 2000