From owner-chemistry@ccl.net Mon Mar 4 00:11:01 2013 From: "Kasam, Vinod vkasam,,coh.org" To: CCL Subject: CCL: ROCS: Openeye software Message-Id: <-48378-130303230352-30759-3Bjxq7+2oPwdyOjhL1hcBA**server.ccl.net> X-Original-From: "Kasam, Vinod" Content-Language: en-US Content-Type: multipart/alternative; boundary=_000_1822B93211293E46BEEE2D53E71E01B64190E4C1F7EXCHMBX2cohor_ Date: Sun, 3 Mar 2013 20:03:40 -0800 MIME-Version: 1.0 Sent to CCL by: "Kasam, Vinod" [vkasam|*|coh.org] --_000_1822B93211293E46BEEE2D53E71E01B64190E4C1F7EXCHMBX2cohor_ Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: quoted-printable Hi Everyone I want to use ROCS software of openeye software to compare a query molecule= = to database of compounds(conformations), WITHOUT ALIGNING THE DATABASE = COMPOUNDS TO THE QUERY COMPOUND, using color score in ROCS. The purpose is = = to compare the chemical features between query compounds and database = compounds. Does anyone help with the ROCS syntax in this regard. Thank you, Vinod Kasam Email: vkasam,coh.org --------------------------------------------------------------------- *SECURITY/CONFIDENTIALITY WARNING: This message and any attachments are intended solely for the individual or = = entity to which they are addressed. This communication may contain = information that is privileged, confidential, or exempt from disclosure = under applicable law (e.g., personal health information, research data, = =66inancial information). Because this e-mail has been sent without = encryption, individuals other than the intended recipient may be able to = view the information, forward it to others or tamper with the information = = without the knowledge or consent of the sender. If you are not the intended= = recipient, or the employee or person responsible for delivering the message= = to the intended recipient, any dissemination, distribution or copying of th= e= communication is strictly prohibited. If you received the communication in= = error, please notify the sender immediately by replying to this message and= = deleting the message and any accompanying files from your system. If, due t= o= the security risks, you do not wish to receive further communications via = = e-mail, please reply to this message and inform the sender that you do not = = wish to receive further e-mail from the sender. (fpc5p) --------------------------------------------------------------------- --_000_1822B93211293E46BEEE2D53E71E01B64190E4C1F7EXCHMBX2cohor_ Content-Type: text/html; charset=us-ascii Content-Transfer-Encoding: quoted-printable

Hi = Everyone

 

I want to use ROCS software of openeye software to compar= e= a query molecule to database of compounds(conformations), WITHOUT ALIGNING= = THE DATABASE COMPOUNDS TO THE QUERY COMPOUND, using color score in ROCS. Th= e= purpose is to compare the chemical features between query compounds and = database compounds.

 

Does anyone hel= p= with the ROCS syntax in this regard.

 

Thank = you,

 

Vinod Kasam

Email: = vkasam,coh.org


-------------------------------------------------------------------= --
*SECURITY/CONFIDENTIALITY= WARNING:
This message and any attachments are intended solely for the = = individual or entity to which they are addressed. This communication may = contain information that is privileged, confidential, or exempt from = disclosure under applicable law (e.g., personal health information, researc= h= data, financial information). Because this e-mail has been sent without = encryption, individuals other than the intended recipient may be able to = view the information, forward it to others or tamper with the information = = without the knowledge or consent of the sender. If you are not the intended= = recipient, or the employee or person responsible for delivering the message= = to the intended recipient, any dissemination, distribution or copying of th= e= communication is strictly prohibited. If you received the communication in= = error, please notify the sender immediately by replying to this message and= = deleting the message and any accompanying files from your system. If, due t= o= the security risks, you do not wish to receive further communications via = = e-mail, please reply to this message and inform the sender that you do not = = wish to receive further e-mail from the sender. = (fpc5p)
---------------------------------------------------------------= ------

--_000_1822B93211293E46BEEE2D53E71E01B64190E4C1F7EXCHMBX2cohor_-- From owner-chemistry@ccl.net Mon Mar 4 07:54:00 2013 From: "Laidig, Bill laidig.wd^^pg.com" To: CCL Subject: CCL: High Accuracy Transition States Message-Id: <-48379-130304075248-28455-EbHVymuh/WfVbFbFLvF5IQ|server.ccl.net> X-Original-From: "Laidig, Bill" Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Mon, 4 Mar 2013 12:52:42 +0000 MIME-Version: 1.0 Sent to CCL by: "Laidig, Bill" [laidig.wd-,-pg.com] All, I have been using thermodynamic recipe methods like G3(MP2) to get good estimates for reaction thermodynamics. Does anyone know if there are any analogous "activation barrier" recipe methods? I tried searching for this but have not found anything. Thanks, Bill From owner-chemistry@ccl.net Mon Mar 4 09:27:00 2013 From: "hanane Louanas hananelouanas---yahoo.fr" To: CCL Subject: CCL:G: the keyword SMD Message-Id: <-48380-130304092542-18739-siH81eFg5pAGZjp6ZWyjxA : server.ccl.net> X-Original-From: hanane Louanas Content-Type: multipart/alternative; boundary="-465306818-1025595463-1362407134=:53202" Date: Mon, 4 Mar 2013 14:25:34 +0000 (GMT) MIME-Version: 1.0 Sent to CCL by: hanane Louanas [hananelouanas|yahoo.fr] ---465306818-1025595463-1362407134=:53202 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Dear=A0Professor=A0Bahareh=0AThank you very much indeed :)=0A=0A=0A=0A=0A= =0A________________________________=0A De=A0: Bahareh honarparvar bahareh_h= onarparvar:-:yahoo.com =0A=C0=A0: "Louanas, Hanane= " =0AEnvoy=E9 le : Lundi 25 f=E9vrier 201= 3 17h08=0AObjet=A0: CCL:G: the keyword SMD=0A =0A=0ADear Louanas,=0A=0ASMD = is the keyword you=0Awant to use when performing a Self Consistent Reaction= Field (SCRF) calculation=0Awith G09. This keyword was only made available = in this last version of the=0Aprogram and it corresponds to Truhlar's and c= oworkers solvation model which is=A0recommended=A0by=0AGaussian itself as t= he preferred model to calculate Delta G of solvation.=0AThe syntax used is = the=0Astandard way used in any other Gaussian input files as follows:=0A# '= route section keywords' SCRF=3DSMD=0ASeparately, we must=0Aeither perform a= gas phase calculation or use the=A0DoVacuum keyword=0Awithin the same=A0SC= RF=A0input, and then take the energy=0Adifference between gas phase and sol= vated models.=0A# 'route section keywords' SCRF=3D(SMD,DoVacuum)=0AHope it = helps.=0ABest regards=0ABahareh=0A=0A________________________________=0A Fr= om: Hanane Louanas hananelouanas#%#yahoo.fr =0AT= o: "Honarparvar, Honarparvar " =0ASent: M= onday, February 25, 2013 7:10 AM=0ASubject: CCL: the keyword SMD=0A =0A=0AS= ent to CCL by: "Hanane=A0 Louanas" [hananelouanas!=3D!yahoo.fr]=0ADear Sir/= Madam=0A=0AI want to know what is the keyword "SMD" and when to use him? = =0A=0AThanks in advance.=0AH.Louanas=0A=0A=0A=0A-=3D This is automatically = added to each message by the mailing script =3D-=0ATo recover the email add= ress of the author of the message, please change=0Athe strange characters o= n the top line to the -,- sign. You can also=0Alook up the X-Original-From:= line in the mail header.=0A=0AE-mail to subscribers: CHEMISTRY-,-ccl.net o= r use:=0A=A0 =A0 =A0=0A=0AE-mail to administrators: CHEMISTRY-REQUEST-,-ccl= .net or use=0A=A0 =A0 =A0= =0A=0A=A0 =A0 =A0=0A=0ABefore = posting, check wait time at: http://www.ccl.net=0A=0AConferences: http://se= rver.ccl.net/chemistry/announcements/conferences/=0A=0ASearch Messages: htt= p://www.ccl.net/chemistry/searchccl/index.shtml=0A=0AIf your mail bounces f= rom CCL with 5.7.1 error, check:=0A=A0 =A0 =A0 http://www.ccl.net/spammers.= txt=0A=0A---465306818-1025595463-1362407134=:53202 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Dear Professor Bahareh
Thank you very much indeed :)



De : Bahareh honarparvar bahareh_h= onarparvar:-:yahoo.com <owner-chemistry_._ccl.net>
=C0 : "Louanas, Hanane " &l= t;hananelouanas_._yahoo.fr>
Env= oy=E9 le : Lundi 25 f=E9vrier 2013 17h08
Ob= jet : CCL:G: the keyword SMD

Dear Louanas,
<= div style=3D"font-family: tahoma, 'new york', times, serif; background-colo= r: transparent; font-style: normal;">
<= /span>
=0A=0A
SMD is the keyword you=0Awant to use when performing a Self= Consistent Reaction Field (SCRF) calculation=0Awith G09. This keyword was = only made available in this last version of the=0Aprogram and it correspond= s to Truhlar's and coworkers solvation model which is recommended = ;by=0AGaussian itself as the preferred model to calculate Delta G of solvat= ion.
=0A=0A
The syntax used is the=0Astandard way used in any= other Gaussian input files as follows:
=0A=0A
# 'route section keywords' SCRF=3DSMD =0A=0A
Separately, we must=0Aeither perform a gas phase calculation o= r use the DoVacuum keyword=0Awithin the same SCRF&n= bsp;input, and then take the energy=0Adifference between gas phase and solv= ated models.
=0A=0A
# 'route section keywords' SCRF=3D(SMD,DoVacuum)
Hope it helps.
=0A=0A
Best regards
Bahareh
From: Hanane Louanas hananelouan= as#%#yahoo.fr <owner-chemistry-,-ccl.net>
To: "Honarparvar, Honarparvar " <bahareh_honarp= arvar-,-yahoo.com>
Sent: Monday, February 25, 2013 7:10 AM
Subject: CCL: the keyword SMD

=0ASent to CCL by: "Hanane  Louanas" [hananelouanas!=3D!yahoo.fr]
De= ar Sir/Madam

I want to know what is the keyword "SMD" and when to us= e him?

Thanks in advance.
H.Louanas



-=3D This is = automatically added to each message by the mailing script =3D-
To recove= r the email address of the author of the message, please change
the stra= nge characters on the top line to the -,- sign. You can also
look up the= X-Original-From: line in the mail header.

E-mail to subscribers: CHEMISTRY-,-ccl.net or use:
&nbs= p;    

E-mail to administrators: CHEMISTRY-REQUEST-,-ccl.net or use
&nbs= p;     http://www.ccl.ne= t/cgi-bin/ccl/send_ccl_message

      http://www.c= cl.net/chemistry/sub_unsub.shtml

Before posting, check wait time at:= http://www.ccl.net

Conferences: http://server.ccl.net/chemistry/ann= ouncements/conferences/

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

If your mail bounces from CCL with 5.7.1 err= or, check:
     

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---465306818-1025595463-1362407134=:53202-- From owner-chemistry@ccl.net Mon Mar 4 13:52:00 2013 From: "Ben Ellingson ben!=!eyesopen.com" To: CCL Subject: CCL: ROCS: Openeye software Message-Id: <-48381-130304122625-30433-eDvGvSaDEJAHdkFnBpJwOQ]|[server.ccl.net> X-Original-From: Ben Ellingson Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_CD5A246CD74Dbeneyesopencom_" Date: Mon, 4 Mar 2013 09:26:17 -0800 MIME-Version: 1.0 Sent to CCL by: Ben Ellingson [ben]^[eyesopen.com] --_000_CD5A246CD74Dbeneyesopencom_ Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable Hi Vinod, It sounds like you want to use the '-opt false' option or perhaps '-scoreon= ly' which adjusts additional parameters. If you want to rank by just color= , you can use '-rankby ColorTanimoto' or one of the other color options. C= ommand line help is available with the '--help' option. For example, you c= an use 'rocs --help all' to see all of the available options with brief des= criptions or 'rocs --help defaults' to see the default values for parameter= s. Detailed help can be seen by passing in a specific parameter, such as '= rocs --help opt'. This would be an excellent question to post on the public forums that OpenE= ye runs at http://hivemind.eyesopen.com. If you have additional questions = or would like additional information related to this question, I would enco= urage you to post there. Best regards, Ben (Lead ROCS developer) > From: , "", ",coh.org" > Reply-To: CCL Subscribers > Date: Sunday, March 3, 2013 9:03 PM To: Ben Ellingson > Subject: CCL: ROCS: Openeye software Hi Everyone I want to use ROCS software of openeye software to compare a query molecule= to database of compounds(conformations), WITHOUT ALIGNING THE DATABASE COM= POUNDS TO THE QUERY COMPOUND, using color score in ROCS. The purpose is to = compare the chemical features between query compounds and database compound= s. Does anyone help with the ROCS syntax in this regard. Thank you, Vinod Kasam Email: vkasam++coh.org --------------------------------------------------------------------- *SECURITY/CONFIDENTIALITY WARNING: This message and any attachments are intended solely for the individual or = entity to which they are addressed. This communication may contain informat= ion that is privileged, confidential, or exempt from disclosure under appli= cable law (e.g., personal health information, research data, financial info= rmation). Because this e-mail has been sent without encryption, individuals= other than the intended recipient may be able to view the information, for= ward it to others or tamper with the information without the knowledge or c= onsent of the sender. If you are not the intended recipient, or the employe= e or person responsible for delivering the message to the intended recipien= t, any dissemination, distribution or copying of the communication is stric= tly prohibited. If you received the communication in error, please notify t= he sender immediately by replying to this message and deleting the message = and any accompanying files from your system. If, due to the security risks,= you do not wish to receive further communications via e-mail, please reply= to this message and inform the sender that you do not wish to receive furt= her e-mail from the sender. (fpc5p) --------------------------------------------------------------------- --_000_CD5A246CD74Dbeneyesopencom_ Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable
Hi Vinod,

=
It sounds like you want to use the '-opt false' option or perhap= s '-scoreonly' which adjusts additional parameters.  If you want to ra= nk by just color, you can use '-rankby ColorTanimoto' or one of the other c= olor options.  Command line help is available with the '--help' option= .  For example, you can use 'rocs --help all' to see all of the availa= ble options with brief descriptions or 'rocs --help defaults' to see the de= fault values for parameters.  Detailed help can be seen by passing in = a specific parameter, such as 'rocs --help opt'.

T= his would be an excellent question to post on the public forums that OpenEy= e runs at http://hivemind.eye= sopen.com.  If you have additional questions or would like additio= nal information related to this question, I would encourage you to post the= re.

Best regards,
Ben 
(L= ead ROCS developer)


From: <Kasam>, "<Vinod vkasam>", ",co= h.org" <owner-chemistry]![ccl.n= et>
Reply-To: CCL Subscr= ibers <chemistry]![ccl.net>Date: Sunday, March 3, 2013 9:03 = PM
To: Ben Ellingson <ben]![eyesopen.com>
Subject: CCL: ROCS: Openeye software
=

Hi Everyone<= o:p>

 

I want to use ROCS software of openeye software to compare a query mo= lecule to database of compounds(conformations), WITHOUT ALIGNING THE DATABA= SE COMPOUNDS TO THE QUERY COMPOUND, using color score in ROCS. The purpose = is to compare the chemical features between query compounds and database compounds.

 

Do= es anyone help with the ROCS syntax in this regard.

 

Thank you,<= /o:p>

 

Vinod Kasam

Email: vkasam++coh.org


---------------------------------------------------------------------
*SECURITY/CONFIDENTIALITY WARNING:
This message and any attachments are intended solely for the individual or = entity to which they are addressed. This communication may contain informat= ion that is privileged, confidential, or exempt from disclosure under appli= cable law (e.g., personal health information, research data, financial information). Because this e-mail ha= s been sent without encryption, individuals other than the intended recipie= nt may be able to view the information, forward it to others or tamper with= the information without the knowledge or consent of the sender. If you are not the intended recipient, or the em= ployee or person responsible for delivering the message to the intended rec= ipient, any dissemination, distribution or copying of the communication is = strictly prohibited. If you received the communication in error, please notify the sender immediately by replyi= ng to this message and deleting the message and any accompanying files from= your system. If, due to the security risks, you do not wish to receive fur= ther communications via e-mail, please reply to this message and inform the sender that you do not wish to= receive further e-mail from the sender. (fpc5p)
---------------------------------------------------------------------

 --_000_CD5A246CD74Dbeneyesopencom_-- From owner-chemistry@ccl.net Mon Mar 4 14:26:00 2013 From: "Zork Zou zorkzou!A!gmail.com" To: CCL Subject: CCL:G: the keyword SMD Message-Id: <-48382-130304140520-10304-uzlduPO5zokyq9rb93Gyew^-^server.ccl.net> X-Original-From: Zork Zou Content-Type: multipart/alternative; boundary=f46d04016b494922df04d71e095f Date: Mon, 4 Mar 2013 13:05:11 -0600 MIME-Version: 1.0 Sent to CCL by: Zork Zou [zorkzou(a)gmail.com] --f46d04016b494922df04d71e095f Content-Type: text/plain; charset=ISO-8859-1 Dear Bahareh, Delta G depends on temperature. If we do just SCRF=SMD single point calculation without FREQ, is this correct? Thanks. Wenli On Mon, Feb 25, 2013 at 11:08 AM, Bahareh honarparvar bahareh_honarparvar:-: yahoo.com wrote: > Dear Louanas, > > SMD is the keyword you want to use when performing a Self Consistent > Reaction Field (SCRF) calculation with G09. This keyword was only made > available in this last version of the program and it corresponds to > Truhlar's and coworkers solvation model which is recommended by Gaussian > itself as the preferred model to calculate Delta G of solvation. > The syntax used is the standard way used in any other Gaussian input files > as follows:**** > # '*route section keywords*' SCRF=SMD**** > Separately, we must either perform a gas phase calculation or use the* DoVacuum > *keyword within the same *SCRF* input, and then take the energy > difference between gas phase and solvated models.**** > # '*route section keywords*' SCRF=(SMD,DoVacuum)**** > Hope it helps. > Best regards > Bahareh > --f46d04016b494922df04d71e095f Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable 
Dear Bahareh,

Delta G depends on temperature. If we do just SCRF=3DSMD single point calcu=
lation without FREQ, is this correct? Thanks.

Wenli

On Mon, Feb 25, 2013 at 11= :08 AM, Bahareh honarparvar bahareh_honarparvar:-:yahoo.com <owner-chemistry[*]ccl.net> wrote:
Dear Lou= anas,

SMD is the keyword you want to use when performing a Self Consistent Reaction Field (SCRF) calcula= tion with G09. This keyword was only made available in this last version of the program and it corresponds to Truhlar's and coworkers solvation model w= hich is=A0recommended=A0by Gaussian itself as the preferred model to calculate Delta G of solvation.
The syntax used is the standard way used in any other Gaussian input files as follows:
# 'r= oute section keywords' SCRF=3DSMD
Separately, we must either perform a gas phase calculation or use the=A0DoVacuum keyword within the same=A0SCRF=A0input, and then take the energy difference between gas phase and solvated models.
# 'r= oute section keywords' SCRF=3D(SMD,DoVacuum)
Hope it helps.
Best regards
=
Bahareh
--f46d04016b494922df04d71e095f-- From owner-chemistry@ccl.net Mon Mar 4 15:02:00 2013 From: "Rapahael Martinez raphaelmartinez1983,,gmail.com" To: CCL Subject: CCL: Dalton Intallation Message-Id: <-48383-130304144559-2657-3d0AhYMvX31ssJgmAuocqw|*|server.ccl.net> X-Original-From: "Rapahael Martinez" Date: Mon, 4 Mar 2013 14:45:58 -0500 Sent to CCL by: "Rapahael Martinez" [raphaelmartinez1983%gmail.com] You all may pardon my ignorance, I am new in Dalton and I would like to install this software in my computer. I know my questions are very basic and I already google them, but I still do not completely understand the way to proceed. The manual says that for best performance I should use the IBM xlf compiler. HOwever, some other places says that they have errors with the IBM xlf compiler, my question is: What is the best way to install Dalton on my MacOS X? Thanks Raphael From owner-chemistry@ccl.net Mon Mar 4 23:36:00 2013 From: "vadiraj kurdekar vadirajgcppc||yahoo.co.in" To: CCL Subject: CCL: ROCS: Openeye software Message-Id: <-48384-130304073659-27688-YYZYwnxo6fxpKDVP9okNcQ:-:server.ccl.net> X-Original-From: vadiraj kurdekar Content-Type: multipart/alternative; boundary="1640880416-68057649-1362400609=:93125" Date: Mon, 4 Mar 2013 20:36:49 +0800 (SGT) MIME-Version: 1.0 Sent to CCL by: vadiraj kurdekar [vadirajgcppc,,yahoo.co.in] --1640880416-68057649-1362400609=:93125 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Hi Vinod=0A=A0=0Aif you are using gui check on score only=0Aif you are usin= g cmd line then in parameter file put this options to score without alignin= g to query=0A=0A-scoreonly=0A=A0 - opt false=0A=A0=A0- optchem false=0A=A0= =A0- besthits 0=0A=0AWith Regards,=0A=A0=0AVadiraj Kurdekar,=0AResearch Sch= olar, Pharmacy Dept.,=0ABirla Institute of Technology and Science-Pilani,= =0APilani campus, =0ARajasthan, PIN: 333031=0AIndia.=0AMobile: + 91 9460763= 664=0A=0A________________________________=0A=0AThis e-mail (and any attachm= ents), is confidential and may be privileged. It may be read, copied and us= ed only by intended recipients. Unauthorized access to this e-mail (or atta= chments) and disclosure or copying of its contents or any action taken in r= eliance on it is unlawful. Unintended recipients must notify the sender imm= ediately by e-mail/phone & delete it from their system without making any c= opies or disclosing it to a third person.=0A=0A____________________________= ____=0A=0A =0A=0A________________________________=0A From: "Kasam, Vinod vk= asam,,coh.org" =0ATo: "Kurdekar, Vadiraj "= =0ASent: Monday, 4 March 2013 9:33 AM=0ASubject= : CCL: ROCS: Openeye software=0A =0A=0AHi Everyone=0A=A0=0AI want to use R= OCS software of openeye software to compare a query molecule to database of= compounds(conformations), WITHOUT ALIGNING THE DATABASE COMPOUNDS TO THE Q= UERY COMPOUND, using color score in ROCS. The purpose is to compare the che= mical features between query compounds and database compounds.=0A=A0=0ADoes= anyone help with the ROCS syntax in this regard.=0A=A0=0AThank you,=0A=A0= =0AVinod Kasam =0AEmail: vkasam++coh.org =0A=0A----------------------------= -----------------------------------------=0A*SECURITY/CONFIDENTIALITY WARNI= NG:=0AThis message and any attachments are intended solely for the individu= al or entity to which they are addressed. This communication may contain in= formation that is privileged, confidential, or exempt from disclosure under= applicable law (e.g., personal health information, research data, financia= l information). Because this e-mail has been sent without encryption, indiv= iduals other than the intended recipient may be able to view the informatio= n, forward it to others or tamper with the information without the knowledg= e or consent of the sender. If you are not the intended recipient, or the e= mployee or person responsible for delivering the message to the intended re= cipient, any dissemination, distribution or copying of the communication is= strictly prohibited. If you received the communication in error, please no= tify the sender immediately by replying to this message and deleting the me= ssage and any accompanying files from your system. If, due to the security risks, you do not wish to receive further communications via e-mail, pleas= e reply to this message and inform the sender that you do not wish to recei= ve further e-mail from the sender. (fpc5p)=0A------------------------------= --------------------------------------- --1640880416-68057649-1362400609=:93125 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Hi Vinod
=
 
if you are using gui check on scor= e only
if you are using cmd line then in parameter f= ile put this options to score without aligning to query
-scoreonly
  - opt false
  - optchem false
  - besthits 0
 
With Regard= s,
 
Vadiraj Kurdekar,<= /div>
Research Scholar, Pharmacy Dept.,
Pilani campus,
<= div>India.
Mobile: + 91 = 9460763664
<= div style=3D"margin: 5px 0px; padding: 0px; border: 1px solid rgb(204, 204, 204); height: 0px; line-height: 0; fo= nt-size: 0px;" class=3D"hr">
This e-mail (and any attachment= s), is confidential and may be privileged. It may be read, copied and used = only by intended recipients. Unauthorized access to this e-mail (or attachm= ents) and disclosure or copying of its contents or any action taken in reli= ance on it is unlawful. Unintended recipients must notify the sender immedi= ately by e-mail/phone & delete it from their system without making any = copies or disclosing it to a third person.
=

=
= > From: "Kasam, Vinod vkasam,,coh.org" <owner-chemistry,ccl.net= >
To: "Kurdekar, Va= diraj " <vadirajgcppc,yahoo.co.in>
Sent: Monday, 4 March 2013 9:33 AM
Subject: CCL: ROCS: Openeye softwa= re

<= div>
Hi Everyone
 
I want to use ROCS software of openeye s= oftware to compare a query molecule to database of compounds(conformations)= , WITHOUT ALIGNING THE DATABASE COMPOUNDS TO THE QUERY COMPOUND, using colo= r score in ROCS. The purpose is to compare the chemical features between qu= ery compounds and database compounds.
 
Does anyone help wit= h the ROCS syntax in this regard.
 
Thank you,
 
Vinod Kasam
Email: vkasam++c= oh.org
=0A

--------------------------------------------= -------------------------
*SECURITY/CONFIDENTIALITY WARNING:
This mes= sage and any attachments are intended solely for the individual or entity t= o which they are addressed. This communication may contain information that= is privileged, confidential, or exempt from disclosure under applicable la= w (e.g., personal health information, research data, financial information)= . Because this e-mail has been sent without encryption, individuals other t= han the intended recipient may be able to view the information, forward it = to others or tamper with the information without the knowledge or consent o= f the sender. If you are not the intended recipient, or the employee or per= son responsible for delivering the message to the intended recipient, any d= issemination, distribution or copying of the communication is strictly proh= ibited. If you received the communication in error, please notify the sende= r immediately by replying to this message and deleting the message and any accompanying = files from your system. If, due to the security risks, you do not wish to r= eceive further communications via e-mail, please reply to this message and = inform the sender that you do not wish to receive further e-mail from the s= ender. (fpc5p)
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