In MOE alignment independent descriptors are specified = because they have 2D features.
- -
Regards,

Maria Sa= eed.

On Tuesday, December= 31, 2013 1:13 PM, Sobia Ahsan Halim sobia_halim~~yahoo.com <owner-chemi= stry%ccl.net> wrote:

=
Sent to CCL by: "Sobia Ahsan Halim" [sobia_halim[-]yahoo= .com]
Hi All,

I am= =0A using MOE for QSAR analysis, I just need to know do we have to align molecules before QSAR on MOE like we do on COMFA and CoMSI= A or not.

Thanks in advance and Happy = new year

Sobia

-=3D This is automatica= lly added to each message by the mailing script =3D-
To r= ecover the email address of the author of the message, please change
the strange characters on the top line to the % sign. You can a= lso

E-mail to subscribers: CHEMISTRY%ccl.net or use:
http://www.ccl.ne= t/cgi-bin/ccl/send_ccl_message

E-m= ail to administrators: CHEMISTRY-REQUEST%ccl.net or use
= http://www.ccl.net/cgi-bin= /ccl/send_ccl_message

Subscribe/Un= subscribe:
http://www.ccl.net/chemistry/sub_unsub.shtml
=
Before posting, check wait time at: http://www.cc= l.net

Job: http://www.ccl.net/jobs
Conferences: http://serv= er.ccl.net/chemistry/announcements/conferences/

Search Messages: http:/= /www.ccl.net/chemistry/searchccl/index.shtml

http://www.ccl.net/spamme= rs.txt

RTFI: http://www.cc= l.net/chemistry/aboutccl/instructions/

--2138815387-186142381-1388485939=:17633-- From owner-chemistry@ccl.net Tue Dec 31 13:05:00 2013 From: "Mahmoud A. A. Ibrahim m.ibrahim() compchem.net" To: CCL Subject: CCL:G: Operating system and a workload manager Message-Id: <-49492-131231130324-17032-uIdCwhjue3SaaKUi8ai+qw#server.ccl.net> X-Original-From: "Mahmoud A. A. Ibrahim" Date: Tue, 31 Dec 2013 13:03:22 -0500 Sent to CCL by: "Mahmoud A. A. Ibrahim" [m.ibrahim^compchem.net] Dear Colleagues Hope my email finds you well and happy new year. Regarding our previous email about workstation/cluster, we have made our mind to purchase a dell cluster with a specific configuration based on our budget. For now, we were wondering which FREE operating system would you recommend? as well which FREE workload manager would you recommend? We are planning to run Gaussian and AMBER software at the current time. Thanks in advance. Sincerely; M. Ibrahim P.S. we would like to thank all those responded directly to our personal email on our previous email. From owner-chemistry@ccl.net Tue Dec 31 14:20:01 2013 From: "Igor Filippov igor.v.filippov---gmail.com" To: CCL Subject: CCL:G: Operating system and a workload manager Message-Id: <-49493-131231140139-9522-swQmpcoCH44LJO6MEE4Amw]![server.ccl.net> X-Original-From: Igor Filippov Content-Type: multipart/alternative; boundary=089e013d19f81452b404eed9309e Date: Tue, 31 Dec 2013 14:01:28 -0500 MIME-Version: 1.0 Sent to CCL by: Igor Filippov [igor.v.filippov!^!gmail.com] --089e013d19f81452b404eed9309e Content-Type: text/plain; charset=ISO-8859-1 > which FREE operating system would you recommend? This made me pause. Are there so many choices of free OSes out there? I counted Linux, FreeBSD and friends(NetBSD/OpenBSD...) and what else? Plan9? > well which FREE workload manager would you recommend? If you mean batch scheduling system then there are Torque, SGE and, perhaps, DIET... It's not an overwhelming number of choices here either. > We are planning to run Gaussian and AMBER software at the current time. I think this requirement pretty much eliminates plan9, though I'm not an expert. Seriously though go with Linux and either SGE or Torque, it's not like there are so many free options out there. Happy New Year, Igor --089e013d19f81452b404eed9309e Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable

=A0> which FREE operating system would you recomme= nd?=A0

This made me pause. Are there so many choices of free OSes= out there?

I counted Linux, FreeBSD and friends(NetBSD/OpenBSD..= .) and what else?

Plan9?

=A0

> well which FREE workload manager w= ould you recommend?

If you mean batch scheduling system then ther= e are Torque, SGE and, perhaps, DIET... It's not an overwhelming number= of choices here either.

> We are planning to run Gaussian and AMBER software= at the current time.

I think this requirement pretty much elimin= ates plan9, though I'm not

an expert.

Seriously though go with Linux and either SGE or Torque, it's not = like there are so many free options out=A0there.

<= br>

Happy New Year,

Igor

--089e013d19f81452b404eed9309e-- From owner-chemistry@ccl.net Tue Dec 31 20:37:00 2013 From: "Herbert Fruchtl herbert.fruchtl[]st-andrews.ac.uk" To: CCL Subject: CCL:G: Operating system and a workload manager Message-Id: <-49494-131231203406-22539-vgUmwcAApIXqHnRg+sWexA . server.ccl.net> X-Original-From: Herbert Fruchtl Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Wed, 01 Jan 2014 01:33:31 +0000 MIME-Version: 1.0 Sent to CCL by: Herbert Fruchtl [herbert.fruchtl^^st-andrews.ac.uk] If you want a reasonable cluster setup with built-in queueing system (I assume that's what you mean with workload manager), I'd go with ROCKS, including the SGE roll. Making changes to the standard setup has a bit of a learning curve (all the RedHat/CentOS tools are there, but you can't use them), but the standard setup is OK for 90% of use cases in a smallish group. HTH, Herbert On 31/12/2013 18:03, Mahmoud A. A. Ibrahim m.ibrahim() compchem.net wrote: > > Sent to CCL by: "Mahmoud A. A. Ibrahim" [m.ibrahim^compchem.net] > Dear Colleagues > Hope my email finds you well and happy new year. > Regarding our previous email about workstation/cluster, we have made our mind > to purchase a dell cluster with a specific configuration based on our budget. > For now, we were wondering which FREE operating system would you recommend? as > well which FREE workload manager would you recommend? > We are planning to run Gaussian and AMBER software at the current time. > Thanks in advance. > Sincerely; > M. Ibrahim > P.S. we would like to thank all those responded directly to our personal email > on our previous email.> >