Enumerating Tautomers

This following example shows a fast informatics technique using tautomer enumeration which is capped at 200 states per molecule. Formal charge of each input molecule is removed first, and then tautomers are enumerated. The tautomers are saved to the output file after setting a favorable ionization state at neutral pH.

Command Line Interface

A description of the command line interface is shown as follows:

prompt> java EnumerateTautomers <mol-infile> <mol-outfile>

Code

Download code

EnumerateTautomers.java

See also