From owner-chemistry@ccl.net Sat Mar 15 12:23:00 2008
From: "=?GB2312?B?0vzE/g==?= yin.137()gmail.com" <owner-chemistry===server.ccl.net>
To: CCL
Subject: CCL: ROC curve
Message-Id: <-36511-080315000441-26417-ZWRW2t5blh62dMU1PTqiKw===server.ccl.net>
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Sent to CCL by: "=?GB2312?B?0vzE/g==?=" [yin.137|-|gmail.com]
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Hi Boobalan,

The GNU R and its package ROCR can be used to perform examinations on
various scoring classifiers, including ROC curve analysis, and it's maybe
the best free software on statistics. You can have a try.
Ning
On Wed, Mar 12, 2008 at 2:26 AM, Boobalan Pachaiyappan boobalanp##gmail.com
<owner-chemistry() ccl.net> wrote:

>
> Sent to CCL by: "Boobalan  Pachaiyappan" [boobalanp**gmail.com]
>
> Hello All,
>
>  I'm wondering whether there is any free software(s) for academic
> researchers to perform ROC curve analysis. Your response is highly
> appreciated.
>
>  Boobalan
>  (UIC)>
>
>

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<div>Hi Boobalan,</div>
<div>&nbsp;</div>
<div>The GNU R and its package ROCR can be used to perform examinations on various scoring classifiers, including ROC curve analysis, and it&#39;s maybe the best free software on statistics. You can have a try.<br></div>

<div>Ning<br></div>
<div class="gmail_quote">On Wed, Mar 12, 2008 at 2:26 AM, Boobalan Pachaiyappan boobalanp##gmail.com &lt;<a href="mailto:owner-chemistry() ccl.net">owner-chemistry() ccl.net</a>&gt; wrote:<br>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid"><br>Sent to CCL by: &quot;Boobalan &nbsp;Pachaiyappan&quot; [boobalanp**<a href="http://gmail.com/" target="_blank">gmail.com</a>]<br>
<br>Hello All,<br><br>&nbsp;I&#39;m wondering whether there is any free software(s) for academic researchers to perform ROC curve analysis. Your response is highly appreciated.<br><br>&nbsp;Boobalan<br>&nbsp;(UIC)<br><br><br><br<br<br<br<br><br>E-mail to subscribers: <a href="mailto:CHEMISTRY() ccl.net">CHEMISTRY() ccl.net</a> or use:<br>
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From owner-chemistry@ccl.net Sat Mar 15 20:19:00 2008
From: "Conley, Michael mconley^leadscope.com" <owner-chemistry!=!server.ccl.net>
To: CCL
Subject: CCL: Insilico Prediction Collaboration from Lhasa, Leadscope & Molecular Networks
Message-Id: <-36512-080315183034-26798-n+Ozm/18DBLnSHt+qIhqcg!=!server.ccl.net>
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Sent to CCL by: "Conley, Michael" [mconley|a|leadscope.com]
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From owner-chemistry@ccl.net Sat Mar 15 23:13:00 2008
From: "Dr. Daniel Glossman-Mitnik dglossman * gmail.com" <owner-chemistry _ server.ccl.net>
To: CCL
Subject: CCL: failed calculations with M05-2X
Message-Id: <-36513-080315223936-10454-SzplGWhxhUG0Jo3XEfmawA _ server.ccl.net>
X-Original-From: "Dr. Daniel Glossman-Mitnik" <dglossman+/-gmail.com>
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Sent to CCL by: "Dr. Daniel Glossman-Mitnik" [dglossman#gmail.com]
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Dear Netters:

=20

Has anyone tried to perform a calculation with the M05-2X functional and =
a

aug-cc-pvdz  or   aug-pc1  basis sets ?   I have been trying to optimize
tiophene

(a very simple calculation) with this functional and any of those basis =
sets
and

the geometry optimization does not converge.

=20

Thanks in advance,

=20

                                                  Daniel =20

=20

***********************************************************************

                  Dr. Daniel Glossman-Mitnik

                     Grupo NANOCOSMOS - CIMAV

     Qu=EDmica Computacional de Mol=E9culas y Nanomateriales

        Miguel de Cervantes 120 - Comp. Ind. Chihuahua

                  Chihuahua, Chih. 31109 - MEXICO

        Tel.: (52) 614 4391151     FAX: (52) 614 4394852

        Part.: (52) 614 4987113    Cel.: (52) 614 1635322

           E-mail:   <mailto:daniel.glossman|,|cimav.edu.mx>
daniel.glossman|,|cimav.edu.mx

                         <mailto:dglossman|,|gmail.com> =
dglossman|,|gmail.com=20

***********************************************************************

=20


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<p class=3DMsoNormal><span lang=3DEN-US>Dear =
Netters:<o:p></o:p></span></p>

<p class=3DMsoNormal><span lang=3DEN-US><o:p>&nbsp;</o:p></span></p>

<p class=3DMsoNormal><span lang=3DEN-US>Has anyone tried to perform a =
calculation
with the M05-2X functional and a<o:p></o:p></span></p>

<p class=3DMsoNormal><span lang=3DEN-US>aug-cc-pvdz=A0 or=A0=A0 =
aug-pc1=A0 basis sets ?=A0=A0 I
have been trying to optimize tiophene<o:p></o:p></span></p>

<p class=3DMsoNormal><span lang=3DEN-US>(a very simple calculation) with =
this
functional and any of those basis sets and<o:p></o:p></span></p>

<p class=3DMsoNormal><span lang=3DEN-US>the geometry optimization does =
not
converge.<o:p></o:p></span></p>

<p class=3DMsoNormal><span lang=3DEN-US><o:p>&nbsp;</o:p></span></p>

<p class=3DMsoNormal><span lang=3DEN-US>Thanks in =
advance,<o:p></o:p></span></p>

<p class=3DMsoNormal><span lang=3DEN-US><o:p>&nbsp;</o:p></span></p>

<p class=3DMsoNormal><span =
lang=3DEN-US>=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=
=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=
=A0=A0=A0=A0
Daniel =A0<o:p></o:p></span></p>

<p class=3DMsoNormal><span lang=3DEN-US><o:p>&nbsp;</o:p></span></p>

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color:blue'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;Dr. Daniel
Glossman-Mitnik</span><span lang=3DDE><o:p></o:p></span></p>

<p class=3DMsoNormal><span lang=3DDE style=3D'font-family:"Bookman Old =
Style","serif";
color:blue'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&=
nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;Grupo&nb=
sp;NANOCOSMOS
- CIMAV</span><span lang=3DDE><o:p></o:p></span></p>

<p class=3DMsoNormal><span lang=3DDE style=3D'font-family:"Bookman Old =
Style","serif";
color:blue'>&nbsp;&nbsp;&nbsp; &nbsp;</span><span lang=3DES =
style=3D'font-family:
"Bookman Old Style","serif";color:blue'>Qu=EDmica&nbsp;Computacional de =
Mol=E9culas
y&nbsp;Nanomateriales</span><span lang=3DES><o:p></o:p></span></p>

<p class=3DMsoNormal><span lang=3DES style=3D'font-family:"Bookman Old =
Style","serif";
color:blue'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span><span =
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120 - Comp. Ind. </span><span lang=3DES style=3D'font-family:"Bookman =
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color:blue'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&=
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Chih. 31109 - MEXICO</span><span lang=3DES><o:p></o:p></span></p>

<p class=3DMsoNormal><span lang=3DES style=3D'font-family:"Bookman Old =
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color:blue'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;Tel.: (52) 614
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