From owner-chemistry@ccl.net Wed Mar 11 14:05:01 2015
From: "Gulzar Singh gulzar.singh54]*[gmail.com" <owner-chemistry++server.ccl.net>
To: CCL
Subject: CCL: Querry: Get Ring/Aromatic bonds and atom types information
Message-Id: <-51107-150311054212-3510-1kRxxUwPnFP7nSj2R5qDJA++server.ccl.net>
X-Original-From: "Gulzar  Singh" <gulzar.singh54..gmail.com>
Date: Wed, 11 Mar 2015 05:42:10 -0400


Sent to CCL by: "Gulzar  Singh" [gulzar.singh54- -gmail.com]
Hi
I need to get information about rotatable bonds only, from a given structure.
Basic idea to get this information is to remove rings and other double/triple bonds or directly detect rotatable bonds.
eg: from this N[C(~)(~)H](CC1=CN=CN1)C(O)=O , there are only 3 rotatable bonds and one ring.
But how to get this information computationally?
Which software/tool/package/algorithm can provide this information along with the type of atom (C, N, O etc.) and its position (C1, N3, C4 etc.). Python tool is preferred.

Thank You