Calculation of polar surface area based on fragment contributions (TPSA)

Sent by Konrad Koehler, Karo Bio AB

Originally a C program by Peter Ertl, Novartis, translated to Perl by Eric
Allen, using DayPerl.

The program reads a list of SMILES strings from stdin, and writes SMILES
and the calculated TPSA on stdout.


FILES
psa.pl      - the program
input.smi   - a few sample SMILES strings
output.smi  - the results of running ./psa.pl -f input.smi