From owner-chemistry@ccl.net Mon Dec 14 09:47:00 2009 From: "Zhi Jian Xu zjxu.]_[.mail.shcnc.ac.cn" To: CCL Subject: CCL:G: zinc parameter for gaff in QM/MM(gaussian) Message-Id: <-40908-091214084015-5822-OGxx4Xkhwe3OfkUx/5rkeQ]_[server.ccl.net> X-Original-From: "Zhi Jian Xu" Date: Mon, 14 Dec 2009 08:40:11 -0500 Sent to CCL by: "Zhi Jian Xu" [zjxu{:}mail.shcnc.ac.cn] Dear CCLers, I need the zinc ion(Zn2+) parameters for gaff(generalized amber force field) in QM/MM computation using gaussian. I find someone using the parameters from : Stote, R. H. and M. Karplus (1995). "Zinc binding in proteins and solution: a simple but accurate nonbonded representation." Proteins 23(1): 12-31. Howerver, I did not have the permission to download the full text. So I am very appreciate for who could provide the parameters or the full txt. Thanks in advance! XU Zhijian From owner-chemistry@ccl.net Mon Dec 14 10:22:00 2009 From: "Mahmoud A. A. Ibrahim m.ibrahim]|[compchem.net" To: CCL Subject: CCL: G03 input file Message-Id: <-40909-091214065344-28443-9zjFkHWnHDCoGJUfCmOMpw[#]server.ccl.net> X-Original-From: "Mahmoud A. A. Ibrahim" Content-Type: multipart/alternative; boundary=000e0cd3580ae891a3047aaeebdf Date: Mon, 14 Dec 2009 11:53:27 +0000 MIME-Version: 1.0 Sent to CCL by: "Mahmoud A. A. Ibrahim" [m.ibrahim^^compchem.net] --000e0cd3580ae891a3047aaeebdf Content-Type: text/plain; charset=ISO-8859-1 Dear Ossama You can use the following obvious keywords: Temperature=XXX Pressure=YYY where XXX is the desired temperature in Kelvin1 and YYY is the desired pressure in atmosphere. Sincerely; M. Ibrahim On Sat, Dec 12, 2009 at 10:33 AM, osama Tawfeeq Akoubeh dolkeen,hotmail.com wrote: > > Sent to CCL by: "osama Tawfeeq Akoubeh" [dolkeen^hotmail.com] > Hi > anyone know how to change the condition of generating thermodynamic > properties at other than STP : selected temperature and pressure > > > thanks> > > -- Mahmoud A. A. Ibrahim Current Address 7.05, School of Chemistry, The University of Manchester, Oxford Road, Manchester, M13 9PL, United Kingdom. Home Address Chemistry Department, Faculty of Science, Minia University, Minia 61519, Egypt. Contact Information Email: m.ibrahim .. compchem.net Website: www.compchem.net Fax No.: +20862342601 --000e0cd3580ae891a3047aaeebdf Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear Ossama
You can use the following obvious keywords:
Temperature= =3DXXX=A0 Pressure=3DYYY
where XXX is the desired temperature in Kelvin= 1 and YYY is the desired pressure in atmosphere.
Sincerely;
M. Ibrah= im

On Sat, Dec 12, 2009 at 10:33 AM, osama Tawf= eeq Akoubeh dolkeen,hotmail.com <owner-chemistry .. cc= l.net> wrote:

Sent to CCL by: "osama Tawfeeq Akoubeh" [dolkeen^hotmail.com]
Hi
anyone know how to change the condition of generating thermodynamic propert= ies at other than STP : selected temperature and pressure


thanks



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--
=A0 =A0 =A0 =A0 =A0 = =A0 =A0 =A0 =A0Mahmoud A. A. Ibrahim =A0 =A0 =A0 =A0
=A0 =A0 =A0 =A0 = =A0 =A0 =A0 =A0 =A0 =A0 =A0 Current Address
=A0 =A0 =A0 =A0 =A0 =A0 =A0= =A0 7.05, School of Chemistry,
=A0 =A0 =A0 =A0 =A0 =A0 =A0The Universi= ty of Manchester,
=A0 =A0 =A0 =A0 Oxford Road, Manchester, M13 9PL,
=A0 =A0 =A0 =A0 =A0= =A0 =A0 =A0 =A0 =A0 =A0 United Kingdom.

=A0 =A0 =A0 =A0 =A0 =A0 = =A0 =A0 =A0 =A0 =A0 =A0Home Address
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0= Chemistry Department,
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 Faculty o= f Science,
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0Minia Univers= ity,
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 Minia 61519,
=A0 = =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0Egypt.

= =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 Contact Information
=A0 =A0 =A0= =A0 =A0 Email: m.ibrahim .. compche= m.net
=A0 =A0 =A0 =A0 =A0 =A0 =A0Website: ww= w.compchem.net
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 Fax No.: +208623= 42601
--000e0cd3580ae891a3047aaeebdf-- From owner-chemistry@ccl.net Mon Dec 14 15:41:01 2009 From: "Igor Filippov Contr igorf+*+helix.nih.gov" To: CCL Subject: CCL: c++ utility to access pubchem soap interface Message-Id: <-40910-091214153529-12496-dK3k6wTOvEc5LPW4t+vWmg-*-server.ccl.net> X-Original-From: "Igor Filippov [Contr]" Content-Transfer-Encoding: 7bit Content-Type: text/plain Date: Mon, 14 Dec 2009 15:35:17 -0500 Mime-Version: 1.0 Sent to CCL by: "Igor Filippov [Contr]" [igorf- -helix.nih.gov] Dear Colleagues, I have written a C++ utility to retrieve structures from Pubchem using PUG-SOAP interface based on similarity. It can be easily adapted to access other functions provided by PUG-SOAP. Is there anybody interested to have this source code and where would be the best place to host it? I have contacted Pubchem with the hopes to have my code included on http://pubchem.ncbi.nlm.nih.gov/pug_soap/client_help.html but have not got a reply so far. The tar.gz archive is only 86 Kb and the dependencies used are gsoap library and libcurl. Igor From owner-chemistry@ccl.net Mon Dec 14 16:15:01 2009 From: "Mahmoud A. A. Ibrahim m.ibrahim1982|*|yahoo.com" To: CCL Subject: CCL:G: zinc parameter for gaff in QM/MM(gaussian) Message-Id: <-40911-091214131620-837-QmQDXrXaqrJcdlE9K+OPLw-$-server.ccl.net> X-Original-From: "Mahmoud A. A. Ibrahim" Content-Type: multipart/alternative; boundary="0-1079993370-1260814567=:58034" Date: Mon, 14 Dec 2009 10:16:07 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: "Mahmoud A. A. Ibrahim" [m.ibrahim1982 .. yahoo.com] --0-1079993370-1260814567=:58034 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Dear Zhijan Here is the Zinc ion parameters; sigma=3D 1.70 and epsion=3D0.67 Sorry, due to the copyrights, I couldn't send you the original paper. BTW, I found the implemented Zinc ion parameters in=0AAMBER gives better re= sults in MM simulation. But, you shouldn't care=0Abecuase you are running Q= M/MM in which Zinc ion will be involved in the=0AQM part. Zhijan, you should be aware of that there is no gaff force field in Gaussia= n, otherwise, you will get a lot of miss MM-parameters for gaff atom-types. =0ASincerely; M. Ibrahim Mahmoud A. A. Ibrahim Current Address School of Chemistry, University of Manchester,=20 Oxford Road, Manchester, M13 9PL, United Kingdom. =20 Home Address =20 Chemistry Department, Faculty of Science,=20 Minia University,=20 Minia 61519,Egypt. Contact Information Email: m.ibrahim-#-compchem.net Email: m.ibrahim1982-#-yahoo.com Website: www.compchem.net Fax No.: +20862342601 =20 --- On Mon, 12/14/09, Zhi Jian Xu zjxu.-#-.mail.shcnc.ac.cn wrote: > From: Zhi Jian Xu zjxu.-#-.mail.shcnc.ac.cn Subject: CCL:G: zinc parameter for gaff in QM/MM(gaussian) To: "Ibrahim, Mahmoud A. A. " Date: Monday, December 14, 2009, 1:40 PM Sent to CCL by: "Zhi Jian Xu" [zjxu{:}mail.shcnc.ac.cn] Dear CCLers, I need the zinc ion(Zn2+) parameters for gaff(generalized amber force field= ) in QM/MM computation using gaussian. I find someone using the parameters = > from : Stote, R. H. and M. Karplus (1995). "Zinc binding in proteins and so= lution: a simple but accurate nonbonded representation." Proteins 23(1): 12= -31. Howerver, I did not have the permission to download the full text. So = I am very appreciate for who could provide the parameters or the full txt. Thanks in advance! XU Zhijian -=3D This is automatically added to each message by the mailing script =3D-=A0 =A0 =A0=A0 =A0 =A0Subscribe/Unsubscribe:=20 =A0 =A0 =A0Job: http://www.ccl.net/jobs=20=A0 =A0 =A0=0A=0A=0A --0-1079993370-1260814567=:58034 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Dear Zhijan
Here is the Zinc ion parameter= s; sigma=3D 1.70 and epsion=3D0.67
Sorry, due to the copyrights, I could= n't send you the original paper.
BTW, I found the implemented Zinc ion p= arameters in=0AAMBER gives better results in MM simulation. But, you should= n't care=0Abecuase you are running QM/MM in which Zinc ion will be involved= in the=0AQM part.
Zhijan, you should be aware of that there is no gaff = force field in Gaussian, otherwise, you will get a lot of miss MM-parameter= s for gaff atom-types.
=0ASincerely;
M. Ibrahim

Mahmoud A. A. Ibrahim
=
Current Address
=
School of Chemistry, = University of Manchester,
Oxford Road, Manchester, M13 9PL, United King= dom.

Home Address
= Chemistry Department, Faculty of Science,
Minia Universit= y,
Minia 61519,Egypt.

From: Zhi Jian Xu zjxu.-#-.mail.shcnc.ac.cn <owner-chemistry-#-ccl.net&= gt;
Subject: CCL:G: zinc parameter for gaff in QM/MM(gaussian)
To: "I= brahim, Mahmoud A. A. " <m.ibrahim1982-#-yahoo.com>
Date: Mo= nday, December 14, 2009, 1:40 PM


Sent t= o CCL by: "Zhi Jian Xu" [zjxu{:}mail.shcnc.ac.cn]
Dear CCLers,
I need= the zinc ion(Zn2+) parameters for gaff(generalized amber force field) in Q= M/MM computation using gaussian. I find someone using the parameters from := Stote, R. H. and M. Karplus (1995). "Zinc binding in proteins and solution= : a simple but accurate nonbonded representation." Proteins 23(1): 12-31. Howerver, I did not have the permission to download the full text. = So I am very appreciate for who could provide the parameters or the full tx= t.
Thanks in advance!

XU Zhijian



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=0A=0A --0-1079993370-1260814567=:58034-- From owner-chemistry@ccl.net Mon Dec 14 16:50:01 2009 From: "Daniel Panne panne!=!embl.fr" To: CCL Subject: CCL: EMBO Practical Course : Scientific Programming and Data Visualisation Message-Id: <-40912-091214134449-2539-Mzko45kY7zYPeskfe0v3vw!^!server.ccl.net> X-Original-From: "Daniel Panne" Date: Mon, 14 Dec 2009 13:44:45 -0500 Sent to CCL by: "Daniel Panne" [panne:+:embl.fr] Course Announcement EMBO Practical Course : Scientific Programming and Data Visualisation for Structural Biology We are pleased to announce our practical course " Scientific Programming and Data Visualisation for Structural Biology " offered at the newly constructed Advanced Training Center, EMBL, Heidelberg, Germany from May 5-7, 2010. The course is designed primarily for structural biologists (scientists from other disciplines are welcomed to apply). The goals of the course is to allow students to learn and master computational skills that are frequently required in less routine projects, and to learn methods of data visualization. Lecture sessions will cover data animation, Python programming for Molecular Dynamics and Drug Design, GUI development and high performance computing as well as modern programming tools on OSX. Three (3) parallel tutorial tracks will be offered (you can only select one): Molecular Visualization with Maya. Scientific Programming with Python, OS X Programming. As part of this course each participant will initiate a project relevant to their own research area, using the newly acquired skills. Attendees are also invited to present a poster (describing their research), that would benefit from molecular visualization or new software tools. There are several fellowships available! Deadline to submit your application is January 17, 2010, Register Today. Tutorial Lecturers: Alex Griekspor - Developer of the "Papers" Gal McGill - Expert in Molecular Movies and Animation - to view examples of his work visit MolecularMovies.org. Ian Stokes-Rees - Harvard University Python programmer, with extensive experience in teaching. Joint lectures will be presented by expert programmers with extensive experience in structural biology and computational approaches: Kathryn Loving - Scientist from Schrodinger, will discuss utilizing Python in docking and macromolecular simulations. Bernhard Lohkamp - Karolinska Institute, will discuss designing graphical user interfaces with Python. For additional information please visit the course website. Comments from previous participants: "Fantastic workshop. Getting software developers and experimental biologists to talk the same language is essential."; "The OS X course was informative and very interesting. Until this class I did not know anything about all the excellent developer tools available for writing OS X programs, and I had no idea that OS X programming would be this approachable for novices." "[...] the Python tutorial was understandably constrained in terms of its depth. However, I think maintaining a focus on the fundamentals [...] will provide a useful foundation for those who want to apply the skills on their own." "Gal McGill gave a brilliant [molecular animation] presentation and tutorial". Please feel free to e-mail Piotrek Sliz or Daniel Panne (panne**embl.fr), if you have any questions. From owner-chemistry@ccl.net Mon Dec 14 19:43:01 2009 From: "Thomas Manz thomasamanz~~gmail.com" To: CCL Subject: CCL: dimensionless reaction coordinate Message-Id: <-40913-091214194047-21468-fyhWZNQKAlIcVgHzneDzpA-.-server.ccl.net> X-Original-From: Thomas Manz Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=ISO-8859-1 Date: Mon, 14 Dec 2009 19:39:59 -0500 MIME-Version: 1.0 Sent to CCL by: Thomas Manz [thomasamanz=-=gmail.com] Dear Oscar Odio, The error you mentioned arises because Matlab 6 does not support the textscan function. The program for computing the relative lateness of transition states has been updated so that it now works with both MatLab 6 and 7. The updated program is found at https://sourceforge.net/projects/drcs/files/ As mentioned previously, this program computes a dimensionless reaction coordinate, W, that varies from 0 to 1 along a minimum energy reaction pathway (MERP). The only input required for this calculation is a series of optimized geometries along the MERP. A minimum of three images (reactant state, transition state, and product state) is required, and there is no maximum in the number of images that can be used. This method allows one to classify transition states as either (a) early (WTS < 0..5) , (b) equidistant (WTS =3D 0.5), or (c) late (WTS > 0.5). An early transition state resembles the reactant state more than the product state, and vice versa for a late transition state. Application of several postulates in chemistry and catalysis requires the classification of transition states as either early or late. The most common postulate of this type is the Hammond-Leffler postulate which asserts that transition states for endothermic reactions are late while transition states for exothermic reactions are early. The program mentioned above allows evaluation of postulates of this type for specific reactions. Sincerely, Tom Manz On Tue, Nov 24, 2009 at 11:55 AM, wrote: > Dear T. Manz: > Thanks for sharing the program. I think is a nice solution for many > problems and controversies. > While trying to prove it in a simple case, I got the following error in > the Matlab window: > >>> calculate > > p =3D > > =A0 =A0 4 > > > m =3D > > =A0 =A0 2 > > > nimages =3D > > =A0 =A0 3 > > ??? Undefined function or variable 'textscan'. > > Error in =3D=3D> > D:\transition_state_lateness_matlab_script_10_07_2009\calculate.m > On line 27 =A0=3D=3D> =A0 =A0 data =3D textscan(fid1,'%f %f %f', n_atoms)= ; > > How could I overcome this? > Thanks again, > Oscar Odio > > >> >> Sent to CCL by: "Thomas A. Manz" [thomasamanz*gmail.com] >> An early transition state resembles the reactants more than the products= , >> while a late transition state resembles the products more than the >> reactants. Several postulates in chemistry and catalysis require a >> quantitative measure of transition state lateness for their application. >> These include the Hammond-Leffler postulate, the structure sensitivity >> postulate, and the reactant sensitivity postulate. The Hammond-Leffler >> postulate is taught in several college textbooks, and Hammonds 1955 >> article describing it (J. Am. Chem.Soc. 77 (1955) 334-338.) has received >> more than three thousand citations. However, until now there was no >> universal method for quantifying transition state lateness from geometri= es >> along a minimum energy reaction pathway. >> >> A new method published in the Journal of Computational Chemistry describ= es >> a dimensionless reaction coordinate, W, that can be used to quantify the >> relative lateness of transition states. W varies monotonically from 0 >> (reactant) to 1 (product) along a minimum energy reaction pathway. Let W= TS >> denote the dimensionless reaction coordinate of the transition state. Wh= en >> WTS < 0.5, the transition state is early. When WTS > 0.5, the transition >> state is late. When WTS =3D 0.5, the transition state is equidistant bet= ween >> reactants and products. This descriptor can be computed using only a >> series of optimized geometries (aka images) along the minimum energy >> reaction pathway. A minimum of three images (reactant, transition state, >> and product) is required, and there is no maximum in the number of image= s >> that can be used. >> >> Once optimized geometries along the minimum energy reaction pathway are >> known, the time for computing W is a small fraction of a second. (The >> equations for computing W of each image are simple algebraic equations.) >> >> A free program implementing the method is available at >> >> http://sourceforge.net/projects/drcs/ >> >> This type of analysis should be useful to those performing nudged elasti= c >> band (NEB), quadratic synrchronous transit (QST), or intrinsic reaction >> coordinate (IRC) calculations. The method is applicable to both periodic >> and nonperiodic systems and can be used for reactions occuring in the >> gas-phase, in liquid-phase, in solids, or on surfaces. >> >> Link to the published abstract: >> >> http://www3.interscience.wiley.com/journal/122682417/abstract >> >> The article describes both the quantification of transition state latene= ss >> and its application to several postulates in chemistry and catalysis. >> >> Tom Manz >> >> thomasamanz [at] gmail.com >> >> >> >> -=3D This is automatically added to each message by the mailing script = =3D->> =A0 =A0 =A0>> =A0 =A0 =A0>> =A0 =A0 =A0>> =A0 =A0 =A0>> >> >> > > From owner-chemistry@ccl.net Mon Dec 14 20:17:00 2009 From: "Thomas Manz thomasamanz.:.gmail.com" To: CCL Subject: CCL: dimensionless reaction coordinate Message-Id: <-40914-091214194822-24055-GOXA3ISrB5qHh56l2IqFAg ~ server.ccl.net> X-Original-From: Thomas Manz Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=ISO-8859-1 Date: Mon, 14 Dec 2009 19:47:41 -0500 MIME-Version: 1.0 Sent to CCL by: Thomas Manz [thomasamanz=gmail.com] Dear Oscar Odio, The error you mentioned arises because Matlab 6 does not support the textscan function. The program for computing the relative lateness of transition states has been updated so that it now works with both MatLab 6 and 7. The updated program is found at https://sourceforge.net/projects/drcs/files/ As mentioned previously, this program computes a dimensionless reaction coordinate, W, that varies from 0 to 1 along a minimum energy reaction pathway (MERP). The only input required for this calculation is a series of optimized geometries along the MERP. A minimum of three images (reactant state, transition state, and product state) is required, and there is no maximum in the number of images that can be used. This method allows one to classify transition states as either (a) early (WTS < 0..5) , (b) equidistant (WTS =3D 0.5), or (c) late (WTS > 0.5). An early transition state resembles the reactant state more than the product state, and vice versa for a late transition state. Application of several postulates in chemistry and catalysis requires the classification of transition states as either early or late. The most common postulate of this type is the Hammond-Leffler postulate which asserts that transition states for endothermic reactions are late while transition states for exothermic reactions are early. The program mentioned above allows evaluation of postulates of this type for specific reactions. Sincerely, Tom Manz On Tue, Nov 24, 2009 at 11:55 AM, wrote: > Dear T. Manz: > Thanks for sharing the program. I think is a nice solution for many > problems and controversies. > While trying to prove it in a simple case, I got the following error in > the Matlab window: > >>> calculate > > p =3D > > =A0 =A0 4 > > > m =3D > > =A0 =A0 2 > > > nimages =3D > > =A0 =A0 3 > > ??? Undefined function or variable 'textscan'. > > Error in =3D=3D> > D:\transition_state_lateness_matlab_script_10_07_2009\calculate.m > On line 27 =A0=3D=3D> =A0 =A0 data =3D textscan(fid1,'%f %f %f', n_atoms)= ; > > How could I overcome this? > Thanks again, > Oscar Odio > > >> >> Sent to CCL by: "Thomas A. Manz" [thomasamanz*gmail.com] >> An early transition state resembles the reactants more than the products= , >> while a late transition state resembles the products more than the >> reactants. Several postulates in chemistry and catalysis require a >> quantitative measure of transition state lateness for their application. >> These include the Hammond-Leffler postulate, the structure sensitivity >> postulate, and the reactant sensitivity postulate. The Hammond-Leffler >> postulate is taught in several college textbooks, and Hammonds 1955 >> article describing it (J. Am. Chem.Soc. 77 (1955) 334-338.) has received >> more than three thousand citations. However, until now there was no >> universal method for quantifying transition state lateness from geometri= es >> along a minimum energy reaction pathway. >> >> A new method published in the Journal of Computational Chemistry describ= es >> a dimensionless reaction coordinate, W, that can be used to quantify the >> relative lateness of transition states. W varies monotonically from 0 >> (reactant) to 1 (product) along a minimum energy reaction pathway. Let W= TS >> denote the dimensionless reaction coordinate of the transition state. Wh= en >> WTS < 0.5, the transition state is early. When WTS > 0.5, the transition >> state is late. When WTS =3D 0.5, the transition state is equidistant bet= ween >> reactants and products. This descriptor can be computed using only a >> series of optimized geometries (aka images) along the minimum energy >> reaction pathway. A minimum of three images (reactant, transition state, >> and product) is required, and there is no maximum in the number of image= s >> that can be used. >> >> Once optimized geometries along the minimum energy reaction pathway are >> known, the time for computing W is a small fraction of a second. (The >> equations for computing W of each image are simple algebraic equations.) >> >> A free program implementing the method is available at >> >> http://sourceforge.net/projects/drcs/ >> >> This type of analysis should be useful to those performing nudged elasti= c >> band (NEB), quadratic synrchronous transit (QST), or intrinsic reaction >> coordinate (IRC) calculations. The method is applicable to both periodic >> and nonperiodic systems and can be used for reactions occuring in the >> gas-phase, in liquid-phase, in solids, or on surfaces. >> >> Link to the published abstract: >> >> http://www3.interscience.wiley.com/journal/122682417/abstract >> >> The article describes both the quantification of transition state latene= ss >> and its application to several postulates in chemistry and catalysis. >> >> Tom Manz >> >> thomasamanz [at] gmail.com >> >> >> >> -=3D This is automatically added to each message by the mailing script = =3D->> =A0 =A0 =A0>> =A0 =A0 =A0>> =A0 =A0 =A0>> =A0 =A0 =A0>> >> >> > > From owner-chemistry@ccl.net Mon Dec 14 23:37:00 2009 From: "Rajarshi Guha rajarshi.guha**gmail.com" To: CCL Subject: CCL: c++ utility to access pubchem soap interface Message-Id: <-40915-091214233313-6656-w0OTmlK8tzb5w6a91DEmag]-[server.ccl.net> X-Original-From: Rajarshi Guha Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII; format=flowed; delsp=yes Date: Mon, 14 Dec 2009 23:01:55 -0500 Mime-Version: 1.0 (Apple Message framework v936) Sent to CCL by: Rajarshi Guha [rajarshi.guha*gmail.com] On Dec 14, 2009, at 3:35 PM, Igor Filippov Contr igorf+*+helix.nih.gov wrote: > > Sent to CCL by: "Igor Filippov [Contr]" [igorf- -helix.nih.gov] > Dear Colleagues, > > I have written a C++ utility to retrieve structures from Pubchem > using > PUG-SOAP interface based on similarity. It can be easily adapted to > access other functions provided by PUG-SOAP. > Is there anybody interested to have this source code and where would > be > the best place to host it? I have contacted Pubchem with the hopes to > have my code included on > http://pubchem.ncbi.nlm.nih.gov/pug_soap/client_help.html > but have not got a reply so far. GitHub (https://github.com/) would be a nice place to host it ---------------------------------------------------- Rajarshi Guha | NIH Chemical Genomics Center http://www.rguha.net | http://ncgc.nih.gov ---------------------------------------------------- Bus error -- driver executed.