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