Checkmol table
Description:
I think this script actually shows one of the beauties of applescript the ability to link shellscripts, C programs and Pascal.
It requires both OpenBabel and Checkmol, instructions for compiling are on (http://www.macinchem.fsnet.co.uk/macosx.htm). Checkmol is a command-line utility program which reads molecular structure files in different formats and analyzes the input molecule for the presence of various functional groups and structural element. This script takes a multimolecular sdf file and feeds the molecules one by one to Checkmol and then creates a table of all the results.
Author's Email:
drc@macinchem.fsnet.co.uk
Author's Full Name:
Chris
Author's Homepage:
http://www.macinchem.fsnet.co.uk
Script File:
Checkmol_table.scpt.zip (7.14 KB)
