CCL: Querry: Get Ring/Aromatic bonds and atom types information
- From: "Gulzar Singh"
<gulzar.singh54..gmail.com>
- Subject: CCL: Querry: Get Ring/Aromatic bonds and atom types
information
- 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