From owner-chemistry@ccl.net Mon Sep 14 01:07:01 2009 From: "Sangeetha Subramaniam srdshigella . gmail.com" To: CCL Subject: CCL: Thanks : Molecular descriptor selection Message-Id: <-40246-090914010535-24790-dd/qhvoo6wlJ+yQz5t5gKw!^!server.ccl.net> X-Original-From: "Sangeetha Subramaniam" Date: Mon, 14 Sep 2009 01:05:31 -0400 Sent to CCL by: "Sangeetha Subramaniam" [srdshigella:-:gmail.com] Hi, Thank you all for sharing several details and clarifying my query regarding decriptors. Best wishes Sangeetha. From owner-chemistry@ccl.net Mon Sep 14 05:26:01 2009 From: "andras.borosy|givaudan.com" To: CCL Subject: CCL: Thanks : Molecular descriptor selection Message-Id: <-40247-090914052349-1457-y85jtW8BuKrpqiQ2NGqXtg * server.ccl.net> X-Original-From: andras.borosy\a/givaudan.com Content-Type: multipart/alternative; boundary="=_alternative 00309D34C1257631_=" Date: Mon, 14 Sep 2009 10:50:59 +0200 MIME-Version: 1.0 Sent to CCL by: andras.borosy]-[givaudan.com This is a multipart message in MIME format. --=_alternative 00309D34C1257631_= Content-Type: text/plain; charset="ISO-8859-1" Content-Transfer-Encoding: quoted-printable You may find this also useful: http://qspr.eu/NewTox/static/home.do Best regards, Andr=E1s Borosy "Sangeetha Subramaniam srdshigella . gmail.com" =20 Sent by: owner-chemistry+andras.borosy=3D=3Dgivaudan.com|a|ccl.net 14.09.2009 07:05 Please respond to "CCL Subscribers" To "Borosy, Andras " cc Subject CCL: Thanks : Molecular descriptor selection Sent to CCL by: "Sangeetha Subramaniam" [srdshigella:-:gmail.com] Hi, Thank you all for sharing several details and clarifying my query=20 regarding decriptors. Best wishes Sangeetha. -=3D This is automatically added to each message by the mailing script =3D-http://www.ccl.net/cgi-bin/ccl/send=5Fccl=5Fmessagehttp://www.ccl.net/cgi-bin/ccl/send=5Fccl=5Fmessage Subscribe/Unsubscribe:=20 http://www.ccl.net/chemistry/sub=5Funsub.shtmlJob: http://www.ccl.net/jobs=20http://www.ccl.net/spammers.txt--=_alternative 00309D34C1257631_= Content-Type: text/html; charset="ISO-8859-1" Content-Transfer-Encoding: quoted-printable
You may find this also useful:

http://qspr.eu/NewTox/static/home.do=

Best regards,

Andr=E1s Borosy




"Sangeetha Subra= maniam srdshigella . gmail.com" <owner-chemistry|a|ccl.net>
Sent by: owner-chemistry+andras.boro= sy=3D=3Dgivaudan.com|a|ccl.net

14.09.2009 07:05
Please respond to
"CCL Subscribers" <chemistry|a|ccl.net>
To
"Borosy, Andras " <andras.borosy|a|givaudan.com>
cc
Subject
CCL: Thanks : Molecular descriptor s= election






Sent to CCL by: "Sangeetha  Subramaniam" [srdshigella:-:gmai= l.com]
Hi,

Thank you all for sharing several details and clarifying my query regarding=
decriptors.

Best wishes
Sangeetha.



-=3D This is automatically added to each message by the mailing script =3D-=      http://www.ccl.net/cgi-bin/ccl/send=5Fccl=5Fmessage
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     http://www.ccl.net/chemistry/sub=5Funsub.shtml
     http://www.ccl.net/spammers.txt
--=_alternative 00309D34C1257631_=-- From owner-chemistry@ccl.net Mon Sep 14 06:26:01 2009 From: "Uttama Mukherjee uttamachemistry%%gmail.com" To: CCL Subject: CCL:G: Counterpoise Correction Message-Id: <-40248-090914062314-29175-jmU2uTHbEYl/1R4AvI7X+w[]server.ccl.net> X-Original-From: "Uttama Mukherjee" Date: Mon, 14 Sep 2009 06:23:11 -0400 Sent to CCL by: "Uttama Mukherjee" [uttamachemistry ~ gmail.com] My problem is- Could you please elaborate the calculation of counterpoise correction (Boys-Bernardi approach) for the evaluation of binding energy or interaction energy of species like A and B interacting to give AB? I had come across a Ph.D. thesis entitled"Interaction and Application Of Basis Set Superposition Error-Correction Schemes to the Theoretical Modelling of Weak Intermolecular Interactions"(university of Girona)where an equation for the counterpoise-corrected interaction energy is given. But my question is how to implement it via Gaussian03 suite of programmes? Kindly clarify the equation and suggest how to apply it through G03 computationally for a particular interacting species. Uttama Mukherjee uttamachemistry:_:gmail.com From owner-chemistry@ccl.net Mon Sep 14 09:23:01 2009 From: "Laurent HOFFER lh * novalix-pharma.com" To: CCL Subject: CCL: exhaustive tautomer generation Message-Id: <-40249-090914035602-28176-ZY/7HEncFmbVLSTqt46L5Q-.-server.ccl.net> X-Original-From: Laurent HOFFER Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Mon, 14 Sep 2009 09:20:32 +0200 MIME-Version: 1.0 Sent to CCL by: Laurent HOFFER [lh..novalix-pharma.com] Dear Christian You can use the CACTVS Tcl Scripting (http://85.214.71.72) => see the "make_tautoset" function in the file cactvs.tcl. There are some softwares (not free) too : molinspiration software ..... Cheers, M HOFFER Christian Pilger christian.pilger]~[gmx.net a écrit : > Sent to CCL by: "Christian Pilger" [christian.pilger[a]gmx.net] > Dear CCLers, > > For one of my projects I need to generate all possible tautomers for a large set of structures. Which software packages are capable of performing this task? Any hints are very welcome. > > Cheers, > > Christian> > > > From owner-chemistry@ccl.net Mon Sep 14 11:29:00 2009 From: "joseph.golab],[ineos.com" To: CCL Subject: CCL: Modelling in chemical industry Message-Id: <-40250-090911172208-23481-KKrAk8pAnP9lCZoZ9UnCWw],[server.ccl.net> X-Original-From: joseph.golab|-|ineos.com Content-Type: multipart/alternative; boundary="=_alternative 007281878625762E_=" Date: Fri, 11 Sep 2009 15:47:10 -0500 MIME-Version: 1.0 Sent to CCL by: joseph.golab_+_ineos.com This is a multipart message in MIME format. --=_alternative 007281878625762E_= Content-Type: text/plain; charset="ISO-8859-1" Content-Transfer-Encoding: quoted-printable Many of us are struggling with the same question after years of practicing = modeling (mathematical, statistical, computational, chemical, or=20 engineering) in the chemical industry. Some of us are highly paid even.=20 And a small few can claim to have saved the company money (versus what, I=20 don't know). Anecdotally, I know of no major engineering project within a=20 certain chemical company that is undertaken without modeling leading the=20 way, especially for the process. A recent article that might help you on your search for an answer is the=20 following -- Maginn, AIChE Journal, Vol. 55, No. 6, June 2009, p1304 and=20 references therein. I encourage you to have a look at it.=20 Regards, Joe =5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F= =5F=5F=20 Joseph T. Golab, PhD Molecular Modeling & Simulation Scientist INEOS Technologies, Nitriles R&D Phone: +1 (630) 420-5063 Cell: +1 (630) 336-0063 Email: Joseph.Golab=5Fat=5Fineos.com On Thu, Sep 10, 2009 at 6:33 PM, andras.borosy::givaudan.com < owner-chemistry!A!ccl.net> wrote: > > Dear Colleagues, > > I am looking for a concise summary (survey, article or presentation)=20 which > shows why mathematical modelling is useful for the chemical industry. > > Many thank, > > Dr. Andr=E1s P=E9ter Borosy > Scientific Modelling Expert > > Fragrance Research > Givaudan Schweiz AG - Ueberlandstrasse 138 - CH-8600 - D=FCbendorf - > Switzerland > T:+41-44-824 2164 - F:+41-44-8242926 - http://www.givaudan.com --=_alternative 007281878625762E_= Content-Type: text/html; charset="ISO-8859-1" Content-Transfer-Encoding: quoted-printable
Many of us are struggling with the s= ame question after years of practicing modeling (mathematical, statistical, computational, chemical, or engineering) in the chemical industry. Some of us are highly paid even. And a small few can claim to have saved the company money (versus what, I don't know). Anecdotally, I know of no major engineering project within a certain chemical company that is undertaken without modeling leading the way, especially for the process.

A recent article that might help you on your search for an answer is the following -- Maginn, AIChE Journal, Vol. 55, No. 6, June 2009, p1304 and references therein. I encourage you to have a look at it.

Regards,

Joe
=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F= =5F=5F
Joseph T. Golab, PhD
Molecular Modeling & Simulation Scientist
INEOS Technologies, Nitriles R&= D
Phone: +1 (630) 420-5063
Cell:  +1 (630) 336-0063
Email: Joseph.Golab=5Fat=5Fineos.co= m

On Thu, Sep 10, 2009 at 6:33 PM, andras.borosy::giva= udan.com <
owner-chemistry!A!ccl.net> wrote:

>
> Dear Colleagues,
>
> I am looking for a concise summary (survey, article or presentation) which
> shows why mathematical modelling is useful for the chemical industry.<= br> >
> Many thank,
>
> Dr. Andr=E1s P=E9ter Borosy
> Scientific Modelling Expert
>
> Fragrance Research
> Givaudan Schweiz AG  -  Ueberlandstrasse 138  -  C= H-8600  -  D=FCbendorf  -
>  Switzerland
> T:+41-44-824 2164  -  F:+41-44-8242926    -  = http://ww= w.givaudan.com
 --=_alternative 007281878625762E_=-- From owner-chemistry@ccl.net Mon Sep 14 12:05:00 2009 From: "Noureddin Sadawi n.sadawi|*|gmail.com" To: CCL Subject: CCL: Molecule Image Dataset REQUIRED Message-Id: <-40251-090914092454-6684-rFu2R4IyGHa40ZIPBNn9dw]~[server.ccl.net> X-Original-From: "Noureddin Sadawi" Date: Mon, 14 Sep 2009 09:24:50 -0400 Sent to CCL by: "Noureddin Sadawi" [n.sadawi%gmail.com] Dear all, I am looking for a freely available molecule image dataset. I am looking for scanned images as I am developing a system to extract SMILES notation from such images. Any help is appreciated, Thanks From owner-chemistry@ccl.net Mon Sep 14 12:39:00 2009 From: "Wolf-D. Ihlenfeldt wdi#xemistry.com" To: CCL Subject: CCL: exhaustive tautomer generation Message-Id: <-40252-090914105425-6917-dM9ws74t6jBB00yOO4sZrQ||server.ccl.net> X-Original-From: "Wolf-D. Ihlenfeldt" Content-Language: en-us Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset="iso-8859-1" Date: Mon, 14 Sep 2009 16:21:18 +0200 MIME-Version: 1.0 Sent to CCL by: "Wolf-D. Ihlenfeldt" [wdi_._xemistry.com] > -----Original Message----- > From: owner-chemistry+wdi=3D=3Dxemistry.com_._ccl.net [mailto:owner- > chemistry+wdi=3D=3Dxemistry.com_._ccl.net] On Behalf Of Laurent HOFFER = lh * > novalix-pharma.com > Sent: Monday, September 14, 2009 9:21 AM > To: Ihlenfeldt, Wolf D > Subject: CCL: exhaustive tautomer generation >=20 >=20 > Sent to CCL by: Laurent HOFFER [lh..novalix-pharma.com] > Dear Christian >=20 > You can use the CACTVS Tcl Scripting (http://85.214.71.72) =3D> see = the > "make_tautoset" function in the file cactvs.tcl. NO - don't do that. Calling functions in a support file directly is not = a feature guaranteed to be stable across releases. Compute property "E_TAUTOSET" instead, with the normal property = computation scripting semantics. And btw, Cactvs is free only for personal/educational/academic use, not commercial applications. > There are some softwares (not free) too : molinspiration software = ..... >=20 > Cheers, >=20 > M HOFFER >=20 W. D. Ihlenfeldt Xemistry GmbH wdi_._xemistry.com Phone: +49 6174 201455 --- xemistry gmbh =96 Gesch=E4ftsf=FChrer/Managing Director: Dr. W. D. = Ihlenfeldt Address: Auf den Stieden 8, D-35094 Lahntal, Germany HR K=F6nigstein B7522 : Ust/VAT ID DE215316329 : DUNS 34-400-1719