CCL: Querry: Get Ring/Aromatic bonds and atom types information



Everything that is related to chemical bond is potentially controversial!
 Here is my suggestion. I assume by "rotatable bond" you mean single
 bond. So, you need a tool to discriminate between single, double, triple, etc.
 bonds. As a QTAIM fan, I know two different tools within the context of theory.
 The easy, inexpensive, but not 100% reliable tool is bond ellipticity at (3, -1)
 CP. You can find many papers by Richard Bader about ellipticity or you can check
 some nice books by Richard Bader, Paul Popelier or a newer book by Cherif Matta
 in which full description is given.The other tool which is not much inexpensive
 but really robust is "delocalization index". For a brief introduction
 you may see these papers:Coord. Chem. Rev. 2005, 249, 633/ChemPhysChem, 2013,
 14,1211/Chem. Eur. J. 2014, 20, 10140.Here are some nice software packages for
 computation of ellipticity or delocalization index:http://multiwfn.codeplex.com/http-:-//aim.tkgristmill.com/
 Good luck,Cina
 --------------------------------------------------------------------Cina
 Foroutan-Nejad, PhDCEITEC-Central European Institute of Technology,Masaryk
 University, Brno,Czech Republichttps://muni.academia.edu/CinaForoutanNejad
      On Wednesday, 11 March 2015, 21:05, Cina Foroutan-Nejad
 <canyslopus]![yahoo.co.uk> wrote:
  Everything that is related to chemical bond is potentially controversial! Here
 is my suggestion. I assume by "rotatable bond" you mean single bond.
 So, you need a tool to discriminate between single, double, triple, etc. bonds.
 As a QTAIM fan, I know two different tools within the context of theory. The
 easy, inexpensive, but not 100% reliable tool is bond ellipticity at (3, -1) CP.
 You can find many papers by Richard Bader about ellipticity or you can check
 some nice books by Richard Bader, Paul Popelier or a newer book by Cherif Matta
 in which full description is given.The other tool which is not much inexpensive
 but really robust is "delocalization index". For a brief introduction
 you may see these papers:Coord. Chem. Rev. 2005, 249, 633/ChemPhysChem, 2013,
 14,1211/Chem. Eur. J. 2014, 20, 10140.Here are some nice software packages for
 computation of ellipticity or delocalization index:http://multiwfn.codeplex.com/
 AIMAll
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      On Wednesday, 11 March 2015, 20:44, Gulzar Singh gulzar.singh54]*[gmail.com
 <owner-chemistry]![ccl.net> wrote:
 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
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