From owner-chemistry@ccl.net Mon Mar 27 02:56:00 2006 From: "Grigory A Shamov gas5x*|*bancorp.ru" To: CCL Subject: CCL: SSI clusters? Message-Id: <-31331-060325142805-4739-z3lSiQOT11UlH+jNO7t6RA : server.ccl.net> X-Original-From: "Grigory A Shamov" Date: Sat, 25 Mar 2006 14:28:00 -0500 Sent to CCL by: "Grigory A Shamov" [gas5x.:.bancorp.ru] Hi All, Has anybody tried to use Single System Image clusters for quantum chemical calculations? The SSI technology is around quite a while, there are now couple of implemntations of it (BProc, Mosix, OpenSSI, etc.). How stable is it today? I wonder if SSI could work for an Old SMP Code, on, say, a small (4-8 nodes) Linux PC cluster with modern high-bandwidth low-latency interconnect. Does anybody have any experience with SSI? Thank you! -- WBR, Grigory Shamov Kazan Science Centre of RAS From owner-chemistry@ccl.net Mon Mar 27 05:03:00 2006 From: "Marc Baaden baaden],[smplinux.de" To: CCL Subject: CCL: Free software for drug design? ..and flexibility descriptors Message-Id: <-31332-060327045929-13655-HUxe212LcWIrK3mOVXVbIA||server.ccl.net> X-Original-From: Marc Baaden Content-Type: text/plain; charset=us-ascii Date: Mon, 27 Mar 2006 11:21:47 +0200 Mime-Version: 1.0 Sent to CCL by: Marc Baaden [baaden%x%smplinux.de] Dear All, concerning techniques like molecular dynamics, Monte Carlo or implementations of ab initio approaches there are a number of freely available programs for the academic community. I wonder whether similar 'free' (non-commercial) software exists for drug design? In particular for the following tasks: - virtual screening - pharmacophore modeling - receptor mapping - QSAR and 3D-QSAR - Shape alignments - ComFa-like methods My focus would be more on exploring these approaches then on applying them in a production environment on huge projects. I'd be very grateful for suggestions and comments. One more specific request: what type of molecular or atomic descriptors do exist for conformational flexibility? Thank you very much in advance, Marc Baaden -- Dr. Marc Baaden - Institut de Biologie Physico-Chimique, Paris mailto:baaden*_*smplinux.de - http://www.baaden.ibpc.fr FAX: +33 15841 5026 - Tel: +33 15841 5176 ou +33 609 843217 From owner-chemistry@ccl.net Mon Mar 27 06:24:00 2006 From: "Michel Petitjean ptitjean_-_itodys.jussieu.fr" To: CCL Subject: CCL: Free software for drug design? ..and flexibility descriptors Message-Id: <-31333-060327061626-12402-Fjz65oWU2/Tg9JAo7PKtaQ]^[server.ccl.net> X-Original-From: Michel Petitjean Date: Mon, 27 Mar 2006 13:15:51 +0200 (MEST) Sent to CCL by: Michel Petitjean [ptitjean . itodys.jussieu.fr] To: chemistry+*+ccl.net Subject: CCL: Re: Free software for drug design? ..and flexibility descriptors Dear Marc, Although not all in the fields you enumerate, there are some free programmes on my web page: http://petitjeanmichel.free.fr/itoweb.petitjean.freeware.html About descriptors, I would say that graph-theoretic descriptors (improperly called 2D decriptors) are insensitive to geometric changes. Best regards, Michel Petitjean, Email: petitjean+*+itodys.jussieu.fr ITODYS (CNRS, UMR 7086) ptitjean+*+ccr.jussieu.fr 1 rue Guy de la Brosse Phone: +33 (0)1 44 27 48 57 75005 Paris, France. FAX : +33 (0)1 44 27 68 14 http://petitjeanmichel.free.fr/itoweb.petitjean.html .......................................................................... Sent to CCL by: Marc Baaden [baaden%x%smplinux.de] >Dear All, > >concerning techniques like molecular dynamics, Monte Carlo or implementations >of ab initio approaches there are a number of freely available programs for >the academic community. >I wonder whether similar 'free' (non-commercial) software exists for drug >design? In particular for the following tasks: >- virtual screening >- pharmacophore modeling >- receptor mapping >- QSAR and 3D-QSAR >- Shape alignments >- ComFa-like methods >My focus would be more on exploring these approaches then on applying them in >a production environment on huge projects. I'd be very grateful for suggestions >and comments. > >One more specific request: what type of molecular or atomic descriptors do >exist for conformational flexibility? > >Thank you very much in advance, > Marc Baaden > >-- > Dr. Marc Baaden - Institut de Biologie Physico-Chimique, Paris > mailto:baaden|a|smplinux.de - http://www.baaden.ibpc.fr > FAX: +33 15841 5026 - Tel: +33 15841 5176 ou +33 609 843217 From owner-chemistry@ccl.net Mon Mar 27 06:59:00 2006 From: "Alex Allardyce aa%x%chemaxon.hu" To: CCL Subject: CCL: Free software for drug design? ..and flexibility descriptors Message-Id: <-31334-060327065714-32471-uW8tJsodiG5mKwm9lWnHFA .. server.ccl.net> X-Original-From: Alex Allardyce Content-Type: multipart/alternative; boundary="------------080901090202000804040304" Date: Mon, 27 Mar 2006 13:01:00 +0200 MIME-Version: 1.0 Sent to CCL by: Alex Allardyce [aa!A!chemaxon.hu] This is a multi-part message in MIME format. --------------080901090202000804040304 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 8bit HI Marc, ChemAxon have a range of products for core cheminformatics and drug discovery. We made all products free for academic teaching and research. You can find out more here about the conditions here (http://www.chemaxon.hu/forum/ftopic193.html). I list below the main tool classes Hope it's useful Cheers / Alex *ChemAxon toolkits* currently available * *Marvin *for editing and viewing chemical structures, reactions and queries; http://www.chemaxon.com/marvin/ * *Calculator Plugins* for prediction of various properties based on structure; http://www.chemaxon.com/marvin/chemaxon/marvin/help/calculator-plugins.html * *JChem Base* for structure and reaction searching and database handling; http://www.jchem.com/ * *JChem Cartridge* for Oracle® database integration; http://www.chemaxon.com/jchem/doc/guide/cartridge/index.html * *Standardizer* for structure canonisationhttp://www.jchem.com/index.html?content=doc/user/Standardizer.html * *Reactor *for structure transformations and library enumeration; http://www.jchem.com/index.html?content=doc/user/Reactor.html * *Screen *for pharmacophore and structure based screening; http://www.jchem.com/index.html?content=doc/user/Screen.html * *JKlustor* for clustering and diversity analysis; http://www.jchem.com/index.html?content=doc/user/JKlustor.html * *Fragmenter *for decomposition to fragments and r-groups; http://www.jchem.com/index.html?content=doc/user/Fragmenter.html *Implementations on our website *(Java required)*:* Marvin and Calculator Plugin (unlimited structure based predictions for pKa, logP, logD, polar surface area (PSA), charge distribution, polarizability prediction, H-bond aceptor/donor, tautomer, resonance, major microspecies, reactivity, refractivity and elemental analysis) :http://www.chemaxon.com/demosite/marvin/index.html MarvinSpace: http://www.chemaxon.com/shared/MarvinSpace/index.html JChem: http://www.jchem.com/index.html?content=examples.html Reactor: http://www.jchem.com/examples/reactor/jsp/index.jsp Listing of all public implementations: http://www.chemaxon.hu/forum/forum28.html Marc Baaden baaden],[smplinux.de wrote: >Sent to CCL by: Marc Baaden [baaden%x%smplinux.de] > >Dear All, > >concerning techniques like molecular dynamics, Monte Carlo or implementations >of ab initio approaches there are a number of freely available programs for >the academic community. >I wonder whether similar 'free' (non-commercial) software exists for drug >design? In particular for the following tasks: >- virtual screening >- pharmacophore modeling >- receptor mapping >- QSAR and 3D-QSAR >- Shape alignments >- ComFa-like methods >My focus would be more on exploring these approaches then on applying them in >a production environment on huge projects. I'd be very grateful for suggestions >and comments. > >One more specific request: what type of molecular or atomic descriptors do >exist for conformational flexibility? > >Thank you very much in advance, > Marc Baaden > > > -- Alex Allardyce Communications Director Chemaxon Ltd Máramaros köz 3/a Budapest, 1037 Hungary Tel.: +361 4532658 Fax.: +361 4532659 e-mail: aa,+,chemaxon.com --------------080901090202000804040304 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit HI Marc,

ChemAxon have a range of products for core cheminformatics and drug discovery. We made all products free for academic teaching and research. You can find out more here about the conditions here (http://www.chemaxon.hu/forum/ftopic193.html). I list below the main tool classes

Hope it's useful

Cheers / Alex

ChemAxon toolkits currently available
Implementations on our website (Java required):
Marvin and Calculator Plugin (unlimited structure based predictions for pKa, logP, logD, polar surface area (PSA), charge distribution, polarizability prediction, H-bond aceptor/donor, tautomer, resonance, major microspecies, reactivity, refractivity and elemental analysis) :http://www.chemaxon.com/demosite/marvin/index.html
MarvinSpace: http://www.chemaxon.com/shared/MarvinSpace/index.html
JChem: http://www.jchem.com/index.html?content=examples.html
Reactor: http://www.jchem.com/examples/reactor/jsp/index.jsp
Listing of all public implementations: http://www.chemaxon.hu/forum/forum28.html


Marc Baaden baaden],[smplinux.de wrote:
Sent to CCL by: Marc Baaden [baaden%x%smplinux.de]

Dear All,

concerning techniques like molecular dynamics, Monte Carlo or implementations
of ab initio approaches there are a number of freely available programs for
the academic community.
I wonder whether similar 'free' (non-commercial) software exists for drug
design? In particular for the following tasks:
- virtual screening
- pharmacophore modeling
- receptor mapping
- QSAR and 3D-QSAR
- Shape alignments
- ComFa-like methods
My focus would be more on exploring these approaches then on applying them in
a production environment on huge projects. I'd be very grateful for suggestions
and comments.

One more specific request: what type of molecular or atomic descriptors do
exist for conformational flexibility?

Thank you very much in advance,
  Marc Baaden

  

-- 
Alex Allardyce
Communications Director

Chemaxon Ltd
Máramaros köz 3/a
Budapest, 1037 Hungary
Tel.: +361 4532658
Fax.: +361 4532659

e-mail: aa,+,chemaxon.com
--------------080901090202000804040304-- From owner-chemistry@ccl.net Mon Mar 27 07:57:00 2006 From: "Judith Bandy jbandy]_[inforsense.com" To: CCL Subject: CCL: REMINDER - Free Webcast: Bridging Chemistry with Integrative Analytics Message-Id: <-31335-060327075225-993-OjX3q0MdmCA5hyvQBk7nPw|a|server.ccl.net> X-Original-From: "Judith Bandy" Date: Mon, 27 Mar 2006 07:52:19 -0500 Sent to CCL by: "Judith Bandy" [jbandy%a%inforsense.com] Webcast: Bridging Chemistry with Integrative Analytics: Introducing InforSense(r) ChemSense Date and time: Wednesday, March 29, 2006, 3:00pm(GMT)/ 10:00am(EST)/ 7:00am(PST) and 6:00pm(GMT)/ 1:00pm(EST)/ 10:00am(PST) PLEASE NOTE: The time is specified as GMT - some countries have now moved to summer time - for example, UK time is now GMT+1 and so the webcasts are at 4.00pm and 7:00pm UK time. Presenter(s) Info: Stephen Whiteley, Product Manager - InforSense ChemSense; Anthony Rowe, Product Manager - InforSense KDE Register Here to Join the Live Webcast http://www.inforsense.com/webcast_mar06_29.html Description: Bridging Chemistry with Integrative Analytics InforSense ChemSense enables companies to exploit chemistry information and software assets to identify new drug leads based on relationships found in complex heterogeneous data. Featuring the new intuitive ChemStudio interface, ChemSense provides a highly flexible and extensible environment for use across chemistry research. InforSense's cheminformatics capabilities can also be integrated with bioinformatics and clinical informatics via the InforSense KDE platform. IT providers can orchestrate and deliver the full range of experimental and chemical compound databases, data cartridges, and cheminformatics tools from major vendors in a single integrated workflow framework. Within the same environment informaticians and chemists can then rapidly design, implement and execute scalable cheminformatics solutions that best fit their discovery needs. In this webcast, you will learn how InforSense ChemSense delivers: * Programming-free Cheminformatics for a Wide Range of Integrative Applications - Informaticians and scientists can seamlessly integrate numerous data formats and third-party tools to support chemistry applications from compound management, library design and analytical chemistry, to lead identification and optimization, QSAR and ADMET. * Tight Integration with Oracle Data Cartridges to Provide in-Database Processing and Data Mining Capabilities - Data can be integrated, processed and analyzed using Oracle-based analytical tools in the database, leveraging existing software investment, maintaining data integrity and security, and offering high performance and robust scalability. * Intuitive SAR Analysis with the NEW ChemStudio Environment - Scientists can gain quick access to powerful chemistry workflows within an intuitive interface. With the ability to run tailored InforSense workflows, ChemStudio's functionality can be easily expanded based on specific needs. * Rapid Hypothesis Testing and Deployment - New methods can be quickly and easily developed and tested to identify best practice workflows, and then rapidly deployed to end users within the same integrative platform. InforSense ChemSense is an extension of InforSense KDE specialized for cheminformatics, and provides a vendor-neutral integrative analytics platform through seamless access and integration of both tools and data sources from leading cheminformatic vendors. Featuring a wide range of generic and specialized data and model visualization tools, ChemSense is not restricted to molecular modellers or medicinal chemists, but is the tool of choice for all personnel dealing with rapid hypothesis testing and deployment of cheminformatics solutions in a multi-vendor environment. Register Here to Join the Live Webcast https://inforsense.webex.com/inforsense/onstage/tool/program/upcomingprograms.php (c)2006 InforSense Ltd. All rights reserved. InforSense, the InforSense logo and TextSense are registered trade-marks of InforSense Ltd. Open Discovery Workflow is a trademark of InforSense Ltd. All other brands or product names are trademarks of their respective holders. If you would like to be added to our mailing list or receive further information about our Webcasts please email information,inforsense.com From owner-chemistry@ccl.net Mon Mar 27 08:31:00 2006 From: "riaz uddin riaasuddin.---.yahoo.com" To: CCL Subject: CCL: Free software for drug design? ..and flexibility descriptors Message-Id: <-31336-060327070753-9890-Jfy4fiweqo+jfho+dqgbsw---server.ccl.net> X-Original-From: riaz uddin Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=iso-8859-1 Date: Mon, 27 Mar 2006 03:07:34 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: riaz uddin [riaasuddin[*]yahoo.com] Dear There is a free software for alignment free 3D-QSAR,,.. called as "SOMFA"... free available through OXFORD university site....... ThanX & Bye REAZ UDDIN --- "Marc Baaden baaden],[smplinux.de" wrote: > Sent to CCL by: Marc Baaden [baaden%x%smplinux.de] > > Dear All, > > concerning techniques like molecular dynamics, Monte > Carlo or implementations > of ab initio approaches there are a number of freely > available programs for > the academic community. > I wonder whether similar 'free' (non-commercial) > software exists for drug > design? In particular for the following tasks: > - virtual screening > - pharmacophore modeling > - receptor mapping > - QSAR and 3D-QSAR > - Shape alignments > - ComFa-like methods > My focus would be more on exploring these approaches > then on applying them in > a production environment on huge projects. I'd be > very grateful for suggestions > and comments. > > One more specific request: what type of molecular or > atomic descriptors do > exist for conformational flexibility? > > Thank you very much in advance, > Marc Baaden > > -- > Dr. Marc Baaden - Institut de Biologie > Physico-Chimique, Paris > mailto:baaden|a|smplinux.de - > http://www.baaden.ibpc.fr > FAX: +33 15841 5026 - Tel: +33 15841 5176 ou > +33 609 843217 > > > > -= This is automatically added to each message by > the mailing script =- > To recover the email address of the author of the > message, please change > the strange 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 administrators: CHEMISTRY-REQUEST:_:ccl.net > or use> > Before posting, check wait time at: > http://www.ccl.net> Conferences: > http://server.ccl.net/chemistry/announcements/conferences/ > > Search Messages: http://www.ccl.net/htdig (login: > ccl, Password: search) > > If your mail bounces from CCL with 5.7.1 error, > check:> > RTFI: > http://www.ccl.net/chemistry/aboutccl/instructions/> > > > __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com From owner-chemistry@ccl.net Mon Mar 27 09:13:00 2006 From: "Jerome Pansanel j.pansanel]|[pansanel.net" To: CCL Subject: CCL: Free software for drug design? ..and flexibility descriptors Message-Id: <-31337-060327090920-16251-Sb8bIi8DConmtoF9iFW6cQ||server.ccl.net> X-Original-From: Jerome Pansanel Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Mon, 27 Mar 2006 15:13:52 +0200 MIME-Version: 1.0 Sent to CCL by: Jerome Pansanel [j.pansanel_._pansanel.net] Dear Marc, Many free programs are listed on these websites: - http://www.alchem.org/list.php3 - http://www.redbrick.dcu.ie/~noel/linux4chemistry/ The both websites have been recently updated. Best regards, Jerome Pansanel Le Lundi 27 Mars 2006 12:19, Marc Baaden baaden],[smplinux.de a écrit : > Sent to CCL by: Marc Baaden [baaden%x%smplinux.de] > > Dear All, > > concerning techniques like molecular dynamics, Monte Carlo or > implementations of ab initio approaches there are a number of freely > available programs for the academic community. > I wonder whether similar 'free' (non-commercial) software exists for drug > design? In particular for the following tasks: > - virtual screening > - pharmacophore modeling > - receptor mapping > - QSAR and 3D-QSAR > - Shape alignments > - ComFa-like methods > My focus would be more on exploring these approaches then on applying them > in a production environment on huge projects. I'd be very grateful for > suggestions and comments. > > One more specific request: what type of molecular or atomic descriptors do > exist for conformational flexibility? > > Thank you very much in advance, > Marc Baaden -------------------------------------------- Mail sent through IMP: http://horde.org/imp/ From owner-chemistry@ccl.net Mon Mar 27 17:45:01 2006 From: "Aad van Mourik a.vanmourik_-_cbs-edu.de" To: CCL Subject: CCL: Summer school Business for Non-Business Students Message-Id: <-31338-060327134948-19361-cAKo4cL0exNZdJx2Vyy2nQ+/-server.ccl.net> X-Original-From: "Aad van Mourik" Date: Mon, 27 Mar 2006 13:49:45 -0500 Sent to CCL by: "Aad van Mourik" [a.vanmourik : cbs-edu.de] The Cologne Business School in Germany is organizing an international summer school Business for Non-business students which is specially tailored towards the needs of engineers, lawyers, linguists and other non-business students. Details: www.cbs-edu.de From owner-chemistry@ccl.net Mon Mar 27 18:20:02 2006 From: "Wirawan Purwanto wirawan0(-)yahoo.com" To: CCL Subject: CCL: Question on NWChem run (UHF, singlet) Message-Id: <-31339-060324175254-10109-JZKFiF0vd/3MdQ9ZC9yfPA]_[server.ccl.net> X-Original-From: Wirawan Purwanto Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=iso-8859-1 Date: Fri, 24 Mar 2006 13:52:46 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: Wirawan Purwanto [wirawan0[-]yahoo.com] Hi, I am a new member of this list, and I appreciate the opportunity to join CCL. I have a question concerning running NWChem for UHF calculations for singlet states. Let's take, for example, a water molecule (H2O) or a singlet dimer (such as Li2, P2, etc.). Naive setting scf uhf; singlet; end task scf energy would simply give the RHF result, so let's not discuss that. I got some suggestion to use scf uhf; singlet vectors swap alpha 4 5 swap beta 5 6 end for a water molecule (STO-6G basis), but this does not get to the lowest UHF energy. I have been trying swapping different states, it would not yield any positive progress. Prior to this, I used GAMESS, and I could run the singlet/UHF run easily (I'm not for or against one package or the other, though). What I did with GAMESS was to use the RHF final configurations as the initial "alpha" states, and random configurations as the initial "beta" states -- usually I'm lucky this way, and got the UHF total energy lower than the RHF total energy. Now, with NWChem, I could not find a way to fully "customize" the initial configuration (i.e. specify the vector elements directly). The only way I know is to use *.movecs file generated priorly. I don't have time or energy to create my own *.movecs, though. Does anyone has any suggestion? Or if you need more detail to answer my question, I will gladly provide it. Thanks, Wirawan __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com From owner-chemistry@ccl.net Mon Mar 27 18:54:01 2006 From: "Wirawan Purwanto wirawan0_._yahoo.com" To: CCL Subject: CCL: Question on NWChem run (UHF, singlet) Message-Id: <-31340-060327172544-13364-jhp3COcxmibKdeZMGmBYbQ() server.ccl.net> X-Original-From: Wirawan Purwanto Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=iso-8859-1 Date: Mon, 27 Mar 2006 14:25:38 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: Wirawan Purwanto [wirawan0 a yahoo.com] Hi, I am a new member of this list, and I appreciate the opportunity to join CCL. I have a question concerning running NWChem for UHF calculations for singlet states. Let's take, for example, a water molecule (H2O) or a singlet dimer (such as Li2, P2, etc.). Naive setting scf uhf; singlet; end task scf energy would simply give the RHF result, so let's not discuss that. I got some suggestion to use scf uhf; singlet vectors swap alpha 4 5 swap beta 5 6 end for a water molecule (STO-6G basis), but this does not get to the lowest UHF energy. I have been trying swapping different states, it would not yield any positive progress. Prior to this, I used GAMESS, and I could run the singlet/UHF run easily (I'm not for or against one package or the other, though). What I did with GAMESS was to use the RHF final configurations as the initial "alpha" states, and random configurations as the initial "beta" states -- usually I'm lucky this way, and got the UHF total energy lower than the RHF total energy. Now, with NWChem, I could not find a way to fully "customize" the initial configuration (i.e. specify the vector elements directly). The only way I know is to use *.movecs file generated priorly. I don't have time or energy to create my own *.movecs, though. Does anyone has any suggestion? Or if you need more detail to answer my question, I will gladly provide it. Thanks, Wirawan __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com From owner-chemistry@ccl.net Mon Mar 27 20:04:00 2006 From: "Mark Thompson mark%x%arguslab.com" To: CCL Subject: CCL: Free software for drug design? ..and flexibility descriptors Message-Id: <-31341-060327155446-2883-np682dmazBtaH+HZ5HzWuw_-_server.ccl.net> X-Original-From: Mark Thompson Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Mon, 27 Mar 2006 11:59:47 -0800 MIME-Version: 1.0 Sent to CCL by: Mark Thompson [mark::arguslab.com] Mar, Try ArgusLab (http://www.arguslab.com) It's free and has docking, virtual screening, in addition to lots of QM and MM methods and 3D builder, etc. Mark Marc Baaden baaden],[smplinux.de wrote: > Sent to CCL by: Marc Baaden [baaden%x%smplinux.de] > > Dear All, > > concerning techniques like molecular dynamics, Monte Carlo or implementations > of ab initio approaches there are a number of freely available programs for > the academic community. > I wonder whether similar 'free' (non-commercial) software exists for drug > design? In particular for the following tasks: > - virtual screening > - pharmacophore modeling > - receptor mapping > - QSAR and 3D-QSAR > - Shape alignments > - ComFa-like methods > My focus would be more on exploring these approaches then on applying them in > a production environment on huge projects. I'd be very grateful for suggestions > and comments. > > One more specific request: what type of molecular or atomic descriptors do > exist for conformational flexibility? > > Thank you very much in advance, > Marc Baaden > > -- ------------------------ Mark Thompson mark-#-arguslab.com http://www.arguslab.com ------------------------