Some simple rules such as based on the connected atom types could be useful,
please see Makino &Kuntz, J. Comp. Chem., 18 (1997), p 1812-25. (You must have
a mol2 file of the molecule.)
Actually based on those rules, many years ago I wrote a Perl script
http://www.ccl.net/cca/software/PERL/Find_Rotatable_Bonds/findrotatable.pl,
also in https://github.com/UnixJunkie/findrotatable.
Vis
------------------------------------------------------------------------------
Slashdot TV. Video for Nerds. Stuff that Matters.
http://pubads.g.doubleclick.net/gampad/clk?id=160591471&iu=/4140/ostg.clktrk
_______________________________________________
Avogadro-Discuss mailing list
Avogadro-Discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/avogadro-discuss
