CCL: Calulate RMSD
- From: Kyle Lutz <kyle.r.lutz]~[gmail.com>
- Subject: CCL: Calulate RMSD
- Date: Mon, 27 Feb 2012 16:30:17 -0500
Sent to CCL by: Kyle Lutz [kyle.r.lutz:-:gmail.com]
>> Sent to CCL by: "Fabio Coelho" [fabioamsc- -ig.com.br]
>> Hi all,
>> I would like to know if there are some programs (free) that calculate
>> RMSD to docked ligands and the crystallographic.
The open-source chemkit library can calculate the RMSD between two
molecules. See the rmsd() method of the MoleculeAligner class
Let me know if you have any questions or would like to see some example code.