From owner-chemistry%!at!%ccl.net Mon Jun 28 11:45:01 2021 From: "Geoffrey Hutchison geoff.hutchison###gmail.com" To: CCL Subject: CCL: About the software to calculate Ring Puckering parameters Message-Id: <-54422-210628114419-3068-ndbYucavkZiIEopqY6LTlw*_*server.ccl.net> X-Original-From: Geoffrey Hutchison Content-Type: multipart/alternative; boundary="Apple-Mail=_FBC4108E-2D7C-4D6E-A7B7-EE543DA26B57" Date: Mon, 28 Jun 2021 11:44:12 -0400 Mime-Version: 1.0 (Mac OS X Mail 14.0 \(3654.100.0.2.22\)) Sent to CCL by: Geoffrey Hutchison [geoff.hutchison!A!gmail.com] --Apple-Mail=_FBC4108E-2D7C-4D6E-A7B7-EE543DA26B57 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=utf-8 > Cremer=E2=80=99s own Ring Puckering program used to be available from = this site: https://sites.smu.edu/dedman/catco/ring-puckering.html = =20 > Instruction are still there, but the link to the code seems broken. I = would suggest reaching out to Elfi Kraka. We published an article earlier this year analyzing ring puckering = motifs with Lucian Chan and Garrett Morris of Oxford = (https://doi.org/10.1021/acs.jcim.0c01144 = - Open Access)=09 The Python code is available on GitHub: https://github.com/lucianlschan/RING/ https://github.com/lucianlschan/RING/blob/master/Ring_Analysis.py Obviously, if it's useful in a paper, we'd appreciate a citation. :-) Cheers, -Geoff --- Prof. Geoffrey Hutchison Department of Chemistry University of Pittsburgh tel: (412) 648-0492 email: geoffh:-:pitt.edu twitter: :-:ghutchis web: https://hutchison.chem.pitt.edu/= --Apple-Mail=_FBC4108E-2D7C-4D6E-A7B7-EE543DA26B57 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=utf-8
Cremer=E2=80=99s own Ring Puckering = program used to be available from this site: https://sites.smu.edu/dedman/catco/ring-puckering.html = ;
Instruction are still there, but the link to the code = seems broken. I would suggest reaching out to Elfi = Kraka.

We = published an article earlier this year analyzing ring puckering motifs = with Lucian Chan and Garrett Morris of Oxford (https://doi.org/10.1021/acs.jcim.0c01144 - Open = Access) =

The Python code is available = on GitHub:
https://github.com/lucianlschan/RING/blob/master/Ring_Analysis.= py

Obviously, if it's useful in = a paper, we'd appreciate a citation. :-)

Cheers,
-Geoff

---
Prof. Geoffrey = Hutchison
Department of Chemistry
University of = Pittsburgh
tel: (412) 648-0492
twitter: :-:ghutchis
= --Apple-Mail=_FBC4108E-2D7C-4D6E-A7B7-EE543DA26B57--