From: Peter Murray-R. <pm...@ca...> - 2004-12-12 16:19:15
|
[Crossposted to several OpenSource lists - please reply thoughtfully. I will collate significant replies] We have been investigating Web Services as a means of distributing Open molecular functionality. YY has set up a range of services on our site: http://wwmm.ch.cam.ac.uk/gridsphere/gridsphere I believe that web services provide a valuable approach for some of what we want to do. Rather than linking a library or executable into the code, a call is made to a WS. Thus, for example, we have set up an InChI server: http://wwmm.ch.cam.ac.uk/gridsphere/gridsphere?cid=generateinchi&JavaScript=enabled where the input is supplied as CML or legacy ASCII and the output returned as ASCII. Note that WS do not require graphical i/o or a human to click for the service - they can be called programmatically from a wide range of bindings (probably not FORTRAN) WS have several advantages: - the user doesn't have to install the code - the user doesn't have to maintain the code - complex architectures can be hidden behind the surface - it leads to cleaner component design - the developer may not have to worry about porting - it avoids the "jar explosion and version" problem that we have when using other systems - assuming the WS is open it can be cloned and installed elsewhere, thus adding redundancy - several generic systems (e.g. http://taverna.sf.net) are being developed to support component-based approaches including WS. - attractive when the operation is a relatively infrequent requirement - good for teaching There may be some disadvantages: - the user may not always be connected or the service is not available. Solution: install the service on your local machine and/or create mirrors - there may be a performance hit - is this is actually a problem? - the application requires the state to be maintained (WS are easier for stateless protocols). All our protocols are stateless. I think WS has a lot to offer our community. For example I'd like to use JOELib or CDK to calculate molecular properties. It's an effort to link these into a single bloated app as every time some library changes the whole lot has to be recompiled. With WS I can calculate the properties I want independently of the implementation. Are others in this community interested? What services would people like? Our own list includes but is not limited to: - calculate 2D coords for connection table - calculate 3D coords for molecule - MM, MD, MO calculations - calculate descriptors for molecule - calculate properties for molecules - legacy conversions - search databases - create SVG diagrams for molecules and reactions - create PNGs If you have a working application it's relatively easy to create a WS. YY has created pages: http://wwmm.ch.cam.ac.uk/moin/WebServiceUsage http://wwmm.ch.cam.ac.uk/moin/WebServiceDev P. Peter Murray-Rust Unilever Centre for Molecular Informatics Chemistry Department, Cambridge University Lensfield Road, CAMBRIDGE, CB2 1EW, UK Tel: +44-1223-763069 |
From: Matteo F. <flo...@ya...> - 2004-12-13 12:36:58
|
Hi all, > What > services would people like? > Our own list includes but is not limited to: > - calculate 2D coords for connection table > - calculate 3D coords for molecule > - MM, MD, MO calculations > - calculate descriptors for molecule > - calculate properties for molecules > - legacy conversions > - search databases > - create SVG diagrams for molecules and reactions > - create PNGs Hi all, as most of you know, Egon has developed a line command for calculating descriptors with CDK. I think it could be very easy to develop a WS, with a few minutes work for a simple web interface. I see also there is a good request of "web molecular databases". My modest opinion is that it could be better to think at an unique WS similar to not-chemical "web content managers". Regards, Matteo Floris. > If you have a working application it's relatively > easy to create a WS. YY > has created pages: > http://wwmm.ch.cam.ac.uk/moin/WebServiceUsage > http://wwmm.ch.cam.ac.uk/moin/WebServiceDev > > P. > > > Peter Murray-Rust > Unilever Centre for Molecular Informatics > Chemistry Department, Cambridge University > Lensfield Road, CAMBRIDGE, CB2 1EW, UK > Tel: +44-1223-763069 > > > > ------------------------------------------------------- > SF email is sponsored by - The IT Product Guide > Read honest & candid reviews on hundreds of IT > Products from real users. > Discover which products truly live up to the hype. > Start reading now. > http://productguide.itmanagersjournal.com/ > _______________________________________________ > Qsar-devel mailing list > Qsa...@li... > https://lists.sourceforge.net/lists/listinfo/qsar-devel > ___________________________________ Nuovo Yahoo! Messenger: E' molto più divertente: Audibles, Avatar, Webcam, Giochi, Rubrica Scaricalo ora! http://it.messenger.yahoo.it |
From: Christoph S. <c.s...@un...> - 2004-12-14 20:52:50
|
Hi everybody, I think, both things would be very beneficial for promoting=20 CDK/JOELib/Jumbo functionality to the public: 1. portal to chemoinformatics functionality and 2. a set of webservices for the tasks stated below. My focus would be the first, but I guess, the second could just easily=20 come with the first as a spin-off. I first thought that a nice wrapper would be a lot of work but then=20 realized that we are already sitting on all the neccessary technology. The Apache JetSpeed portal software is exactly what is needed to display=20 chemoinformatics functionality nicely customisable in a web view. It=20 gives us all the admin stuff for free and all we need to do it wrap the=20 single functionalities in so called "portlets". Portlets can be easily arranged to yield a full portal view using the=20 JetSpeed admin interface and, best of all, every user can create his or=20 her own arrangement and set of portals, depending on whether you want=20 visualisation, conversion of formats, structure generation or QSAR. The principle can be inspected at http://www.nmrshiftdb.org, where, in=20 the start screen, the left, central and right part are different=20 portlets. The layout can be much more sophisticated, though. We might just start with setting up a basic interface, called=20 www.cdkweb.org, or so, and start with a structure input portlet, which=20 can load structures either from file or as SMILES, a central viewer=20 portlet and a portlet to the right which displays some information (ring=20 set, or so) about each molecule. Cheers, Chris --=20 Dr. habil. Christoph Steinbeck (c.s...@un...) Head of the Junior Research Group for Applied Bioinformatics Cologne University BioInformatics Center (http://www.cubic.uni-koeln.de) Z=FClpicher Str. 47, 50674 Cologne Tel: +49(0)221-470-7426 Fax: +49 (0) 221-470-7786 What is man but that lofty spirit - that sense of enterprise. ... Kirk, "I, Mudd," stardate 4513.3.. Matteo Floris wrote: >>What >>services would people like?=20 >>Our own list includes but is not limited to: >>- calculate 2D coords for connection table >>- calculate 3D coords for molecule >>- MM, MD, MO calculations >>- calculate descriptors for molecule >>- calculate properties for molecules >>- legacy conversions >>- search databases >>- create SVG diagrams for molecules and reactions >>- create PNGs >=20 >=20 >=20 > Hi all, > as most of you know, Egon has developed a line command > for calculating descriptors with CDK. I think it could > be very easy to develop a WS, with a few minutes work > for a simple web interface.=20 > I see also there is a good request of "web molecular > databases". My modest opinion is that it could be > better to think at an unique WS similar to > not-chemical "web content managers". |
From: E.L. W. <e.w...@sc...> - 2004-12-15 15:13:05
|
=2D----BEGIN PGP SIGNED MESSAGE----- Hash: SHA1 On Monday 13 December 2004 13:36, Matteo Floris wrote: > > What services would people like? > > Our own list includes but is not limited to: > > - calculate 2D coords for connection table > > - calculate 3D coords for molecule > > - MM, MD, MO calculations > > - calculate descriptors for molecule > > - calculate properties for molecules > > - legacy conversions > > - search databases > > - create SVG diagrams for molecules and reactions > > - create PNGs Peter, the system you describe, is that using SOAP? So that it could integr= ate=20 with SciTegic's PipeLine Pilot, which can use SOAP services as nodes in the= =20 pipeline? At the CIC Workshop I met Asutosh Yagnik of SciTegic and talked with him a = bit=20 on their software, and talked about integrating CDK functionality with=20 PipeLine pilot... And it was reasonably straightforward to integrate SOAP=20 services... Egon =2D --=20 e.w...@sc... PhD-student on Molecular Representation in Chemometrics Radboud University Nijmegen http://www.cac.science.ru.nl/people/egonw/ GPG: 1024D/D6336BA6 =2D----BEGIN PGP SIGNATURE----- Version: GnuPG v1.0.7 (SunOS) iD8DBQFBwFRbd9R8I9Yza6YRApFvAKCcOzK+9n5xiT2cPCAtvB9WqrEzZQCfYI73 D1dZx7wtYnfNiMfRltni0us=3D =3DXDrF =2D----END PGP SIGNATURE----- |
From: Peter Murray-R. <pm...@ca...> - 2004-12-16 13:42:28
|
At 16:12 15/12/2004 +0100, E.L. Willighagen wrote: >-----BEGIN PGP SIGNED MESSAGE----- >Hash: SHA1 > >On Monday 13 December 2004 13:36, Matteo Floris wrote: > > > What services would people like? > > > Our own list includes but is not limited to: > > > - calculate 2D coords for connection table > > > - calculate 3D coords for molecule > > > - MM, MD, MO calculations > > > - calculate descriptors for molecule > > > - calculate properties for molecules > > > - legacy conversions > > > - search databases > > > - create SVG diagrams for molecules and reactions > > > - create PNGs > >Peter, the system you describe, is that using SOAP? I shall let YY answer definitively, but I am sure it does. > So that it could integrate >with SciTegic's PipeLine Pilot, which can use SOAP services as nodes in the >pipeline? I you have PLP and want to integrate, then fine. I have worked with PLP and it is a good product. However I do not know its data architecture but I strongly suspect it is not compatible with what we are developing here. >At the CIC Workshop I met Asutosh Yagnik of SciTegic and talked with him a >bit >on their software, and talked about integrating CDK functionality with >PipeLine pilot... And it was reasonably straightforward to integrate SOAP >services... My concern is primarily about the data objects, particularly the XML serialisation. If PLP does not support them then it may not be easy to do it. What I am suggesting here is that we look at systems like Taverna (or Kepler). We have built a very successful workflow with Taverna that works well. There is quite a large development team and they are very responsive. They already have Jmol as a viewer. They have a model where (say) other renderers such as JCP could be integrated. The system can run as standalone, web services grid-enabled, etc. The first task is for us to agree on the object we pass. These are safest if they are serialized (e.g. in CML) but it appears that for non-persistent objects Java will work (works fine for me). It could be that octet has a role here. YY is currently setting up pages where you can develop your own simple WS aggregation. A typical example is "find the molecular mass for a SMILES".* We can do this in two steps: - convert SMILES to CML (OB) - calculate MWt (JUMBO: MoleculeTool.getMolecularMass()); The idea will be to create (very simple) workflow on-the-fly. It is likely that we shall be able to save these as Taverna XML objects P. * - I expect that some systems may be able to do this directly, but this is just an example. Moreover it could be that other components could be substituted for each step >Egon > >- -- >e.w...@sc... >PhD-student on Molecular Representation in Chemometrics >Radboud University Nijmegen >http://www.cac.science.ru.nl/people/egonw/ >GPG: 1024D/D6336BA6 >-----BEGIN PGP SIGNATURE----- >Version: GnuPG v1.0.7 (SunOS) > >iD8DBQFBwFRbd9R8I9Yza6YRApFvAKCcOzK+9n5xiT2cPCAtvB9WqrEzZQCfYI73 >D1dZx7wtYnfNiMfRltni0us= >=XDrF >-----END PGP SIGNATURE----- Peter Murray-Rust Unilever Centre for Molecular Informatics Chemistry Department, Cambridge University Lensfield Road, CAMBRIDGE, CB2 1EW, UK Tel: +44-1223-763069 |
From: E.L. W. <e.w...@sc...> - 2004-12-16 14:11:27
|
=2D----BEGIN PGP SIGNED MESSAGE----- Hash: SHA1 On Thursday 16 December 2004 14:43, Peter Murray-Rust wrote: > At 16:12 15/12/2004 +0100, E.L. Willighagen wrote: > >On Monday 13 December 2004 13:36, Matteo Floris wrote: > > > > What services would people like? > > > > Our own list includes but is not limited to: > > > > - calculate 2D coords for connection table > > > > - calculate 3D coords for molecule > > > > - MM, MD, MO calculations > > > > - calculate descriptors for molecule > > > > - calculate properties for molecules > > > > - legacy conversions > > > > - search databases > > > > - create SVG diagrams for molecules and reactions > > > > - create PNGs > > > >Peter, the system you describe, is that using SOAP? > > I shall let YY answer definitively, but I am sure it does. > > > So that it could integrate > >with SciTegic's PipeLine Pilot, which can use SOAP services as nodes in > > the pipeline? > > I you have PLP and want to integrate, then fine. I have worked with PLP a= nd > it is a good product. However I do not know its data architecture but I > strongly suspect it is not compatible with what we are developing here. Did not discuss that. > >At the CIC Workshop I met Asutosh Yagnik of SciTegic and talked with him= a > >bit > >on their software, and talked about integrating CDK functionality with > >PipeLine pilot... And it was reasonably straightforward to integrate SOAP > >services... > > My concern is primarily about the data objects, particularly the XML > serialisation. If PLP does not support them then it may not be easy to do > it. Agreed. > What I am suggesting here is that we look at systems like Taverna (or > Kepler). We have built a very successful workflow with Taverna that works > well.=20 Screenshot? > There is quite a large development team and they are very responsive.=20 > They already have Jmol as a viewer. They have a model where (say) other > renderers such as JCP could be integrated. The system can run as > standalone, web services grid-enabled, etc. > > The first task is for us to agree on the object we pass. These are safest > if they are serialized (e.g. in CML) JOELib has QSAR output in CML1, and CDK since yesterday in CML2... =46or the last see: http://wwmm.ch.cam.ac.uk/moin/ChemistryDevelopmentKit > but it appears that for non-persistent=20 > objects Java will work (works fine for me). It could be that octet has a > role here. Yes, on the object level it should be Octet indeed. > YY is currently setting up pages where you can develop your own simple WS > aggregation. A typical example is > "find the molecular mass for a SMILES".* > > We can do this in two steps: > - convert SMILES to CML (OB) > - calculate MWt (JUMBO: MoleculeTool.getMolecularMass()); > > The idea will be to create (very simple) workflow on-the-fly. It is likely > that we shall be able to save these as Taverna XML objects I'll look at it. Egon =2D --=20 e.w...@sc... PhD-student on Molecular Representation in Chemometrics Radboud University Nijmegen http://www.cac.science.ru.nl/people/egonw/ GPG: 1024D/D6336BA6 =2D----BEGIN PGP SIGNATURE----- Version: GnuPG v1.0.7 (SunOS) iD8DBQFBwZd+d9R8I9Yza6YRAq/WAJ4/W/qLG3xV669GcYDY8eFb5nwWJQCePG1h hE4IgPaQ4KEvlf+aZCVU8Sk=3D =3DwJWi =2D----END PGP SIGNATURE----- |
From: Peter Murray-R. <pm...@ca...> - 2004-12-16 16:39:25
|
At 15:11 16/12/2004 +0100, E.L. Willighagen wrote: >-----BEGIN PGP SIGNED MESSAGE----- >Hash: SHA1 > > > What I am suggesting here is that we look at systems like Taverna (or > > Kepler). We have built a very successful workflow with Taverna that works > > well. > >Screenshot? http://taverna.sf.net/docs.html Assume every purple box is a CDK/JUMBO/JOElib method arranged to have no side effects and to choose inputs and outputs from a set of agreed types. If these types are ASCII then any types of code can be used (InChI, OpenBabel, bkchem) If they are Java objects it works nicely but we have to agree on the objects and make sure their structures is very well documented. I think ASCII/XML is safest. P. > > There is quite a large development team and they are very responsive. > > They already have Jmol as a viewer. They have a model where (say) other > > renderers such as JCP could be integrated. The system can run as > > standalone, web services grid-enabled, etc. > > > > The first task is for us to agree on the object we pass. These are safest > > if they are serialized (e.g. in CML) > >JOELib has QSAR output in CML1, and CDK since yesterday in CML2... >For the last see: http://wwmm.ch.cam.ac.uk/moin/ChemistryDevelopmentKit An obvious component is therefore CMLConverter to read one type and output the other. This components should be based on JUMBO or OpenBabel for example > > but it appears that for non-persistent > > objects Java will work (works fine for me). It could be that octet has a > > role here. > >Yes, on the object level it should be Octet indeed. Good. > > YY is currently setting up pages where you can develop your own simple WS > > aggregation. A typical example is > > "find the molecular mass for a SMILES".* > > > > We can do this in two steps: > > - convert SMILES to CML (OB) > > - calculate MWt (JUMBO: MoleculeTool.getMolecularMass()); > > > > The idea will be to create (very simple) workflow on-the-fly. It is likely > > that we shall be able to save these as Taverna XML objects > >I'll look at it. I think it will take a day or so. P. >Egon > >- -- >e.w...@sc... >PhD-student on Molecular Representation in Chemometrics >Radboud University Nijmegen >http://www.cac.science.ru.nl/people/egonw/ >GPG: 1024D/D6336BA6 >-----BEGIN PGP SIGNATURE----- >Version: GnuPG v1.0.7 (SunOS) > >iD8DBQFBwZd+d9R8I9Yza6YRAq/WAJ4/W/qLG3xV669GcYDY8eFb5nwWJQCePG1h >hE4IgPaQ4KEvlf+aZCVU8Sk= >=wJWi >-----END PGP SIGNATURE----- Peter Murray-Rust Unilever Centre for Molecular Informatics Chemistry Department, Cambridge University Lensfield Road, CAMBRIDGE, CB2 1EW, UK Tel: +44-1223-763069 |
From: Stefan K. <ste...@un...> - 2004-12-15 12:17:31
|
Hi everybody, I just wanted to mention that NMRShiftDB offers certain web services, lik= e=20 searches etc. These are mainly used by the stand-alone client, similar to= =20 RPC, but can be used by every client. They are actually restricted to acc= ess=20 from Java programs, since some input is cdk objects, but this could be=20 changed. We do also currently not have WSDL descriptions, since I did not= =20 find a good description/example of it. But I would try to do this, so we=20 could do something like a chemoinformatics web services directory. Generally speaking I got the impression that the interoperability of web=20 servies has its limitions. Apart from the obvious problem with data types= , I=20 would not bet on being able to use any service with any client indepently= of=20 langage, server etc. used. Stefan Kuhn Am Sunday 12 December 2004 17:17 schrieb Peter Murray-Rust: > [Crossposted to several OpenSource lists - please reply thoughtfully. I > will collate significant replies] > > We have been investigating Web Services as a means of distributing Open > molecular functionality. YY has set up a range of services on our site: > http://wwmm.ch.cam.ac.uk/gridsphere/gridsphere > I believe that web services provide a valuable approach for some of wha= t we > want to do. Rather than linking a library or executable into the code, = a > call is made to a WS. Thus, for example, we have set up an InChI server= : > http://wwmm.ch.cam.ac.uk/gridsphere/gridsphere?cid=3Dgenerateinchi&Java= Script >=3Denabled where the input is supplied as CML or legacy ASCII and the ou= tput > returned as ASCII. > > Note that WS do not require graphical i/o or a human to click for the > service - they can be called programmatically from a wide range of bind= ings > (probably not FORTRAN) > > WS have several advantages: > - the user doesn't have to install the code > - the user doesn't have to maintain the code > - complex architectures can be hidden behind the surface > - it leads to cleaner component design > - the developer may not have to worry about porting > - it avoids the "jar explosion and version" problem that we have when u= sing > other systems > - assuming the WS is open it can be cloned and installed elsewhere, thu= s > adding redundancy > - several generic systems (e.g. http://taverna.sf.net) are being develo= ped > to support component-based approaches including WS. > - attractive when the operation is a relatively infrequent requirement > - good for teaching > > There may be some disadvantages: > - the user may not always be connected or the service is not available. > Solution: install the service on your local machine and/or create mirro= rs > - there may be a performance hit - is this is actually a problem? > - the application requires the state to be maintained (WS are easier fo= r > stateless protocols). All our protocols are stateless. > > I think WS has a lot to offer our community. For example I'd like to us= e > JOELib or CDK to calculate molecular properties. It's an effort to link > these into a single bloated app as every time some library changes the > whole lot has to be recompiled. With WS I can calculate the properties = I > want independently of the implementation. > > Are others in this community interested? What services would people lik= e? > Our own list includes but is not limited to: > - calculate 2D coords for connection table > - calculate 3D coords for molecule > - MM, MD, MO calculations > - calculate descriptors for molecule > - calculate properties for molecules > - legacy conversions > - search databases > - create SVG diagrams for molecules and reactions > - create PNGs > > If you have a working application it's relatively easy to create a WS. = YY > has created pages: > http://wwmm.ch.cam.ac.uk/moin/WebServiceUsage > http://wwmm.ch.cam.ac.uk/moin/WebServiceDev > > P. > > > Peter Murray-Rust > Unilever Centre for Molecular Informatics > Chemistry Department, Cambridge University > Lensfield Road, CAMBRIDGE, CB2 1EW, UK > Tel: +44-1223-763069 > > > > ------------------------------------------------------- > SF email is sponsored by - The IT Product Guide > Read honest & candid reviews on hundreds of IT Products from real users. > Discover which products truly live up to the hype. Start reading now. > http://productguide.itmanagersjournal.com/ > _______________________________________________ > Qsar-devel mailing list > Qsa...@li... > https://lists.sourceforge.net/lists/listinfo/qsar-devel --=20 Stefan Kuhn M. A. Cologne University BioInformatics Center (http://www.cubic.uni-koeln.de) Z=FClpicher Str. 47, 50674 Cologne Tel: +49(0)221-470-7428 Fax: +49 (0) 221-470-7786 My public PGP key is available at http://pgp.mit.edu |
From: Peter Murray-R. <pm...@ca...> - 2004-12-16 00:05:01
|
At 13:13 15/12/2004 +0100, Stefan Kuhn wrote: >Hi everybody, I have answered this on the QSAR list - a brief additional comment >I just wanted to mention that NMRShiftDB offers certain web services, like >searches etc. These are mainly used by the stand-alone client, similar to >RPC, but can be used by every client. They are actually restricted to= access >from Java programs, since some input is cdk objects, but this could be >changed. We do also currently not have WSDL descriptions, since I did not >find a good description/example of it. But I would try to do this, so we >could do something like a chemoinformatics web services directory. >Generally speaking I got the impression that the interoperability of web >servies has its limitions. Apart from the obvious problem with data types,= I >would not bet on being able to use any service with any client indepently= of >langage, server etc. used. This need not be a problem. Web services does not necessarily need a human-operated client emitting=20 photons. They can be called from a program. So it would be perfectly=20 possible to create a WS chain with contributions like - read journal TOC (JUMBO) - substructure search of known data (OB) - extract supplemental 3D data and spectra (JUMBO) - calculate NMR spectrum GAMESS - calculate NMR spectrum (NMRShiftDB) - calculate descriptors (CDK, JOELib) etc. - this is just an example to show that different groups contribute=20 different services If the data are agreed types and all serialized in agreed format then it's= =20 trivial to call them from programs. That is what we are all working on... If there are objects (e.g. spectra) we need agreed representations=20 (CMLSpect, JCAMP) and GUIs for humans. But we need this anyway. P. >Stefan Kuhn > >Am Sunday 12 December 2004 17:17 schrieb Peter Murray-Rust: > > [Crossposted to several OpenSource lists - please reply thoughtfully. I > > will collate significant replies] > > > > We have been investigating Web Services as a means of distributing Open > > molecular functionality. YY has set up a range of services on our site: > > http://wwmm.ch.cam.ac.uk/gridsphere/gridsphere > > I believe that web services provide a valuable approach for some of what= we > > want to do. Rather than linking a library or executable into the code, a > > call is made to a WS. Thus, for example, we have set up an InChI server: > >= http://wwmm.ch.cam.ac.uk/gridsphere/gridsphere?cid=3Dgenerateinchi&JavaScri= pt > >=3Denabled where the input is supplied as CML or legacy ASCII and the= output > > returned as ASCII. > > > > Note that WS do not require graphical i/o or a human to click for the > > service - they can be called programmatically from a wide range of= bindings > > (probably not FORTRAN) > > > > WS have several advantages: > > - the user doesn't have to install the code > > - the user doesn't have to maintain the code > > - complex architectures can be hidden behind the surface > > - it leads to cleaner component design > > - the developer may not have to worry about porting > > - it avoids the "jar explosion and version" problem that we have when= using > > other systems > > - assuming the WS is open it can be cloned and installed elsewhere, thus > > adding redundancy > > - several generic systems (e.g. http://taverna.sf.net) are being= developed > > to support component-based approaches including WS. > > - attractive when the operation is a relatively infrequent requirement > > - good for teaching > > > > There may be some disadvantages: > > - the user may not always be connected or the service is not available. > > Solution: install the service on your local machine and/or create= mirrors > > - there may be a performance hit - is this is actually a problem? > > - the application requires the state to be maintained (WS are easier for > > stateless protocols). All our protocols are stateless. > > > > I think WS has a lot to offer our community. For example I'd like to use > > JOELib or CDK to calculate molecular properties. It's an effort to link > > these into a single bloated app as every time some library changes the > > whole lot has to be recompiled. With WS I can calculate the properties I > > want independently of the implementation. > > > > Are others in this community interested? What services would people= like? > > Our own list includes but is not limited to: > > - calculate 2D coords for connection table > > - calculate 3D coords for molecule > > - MM, MD, MO calculations > > - calculate descriptors for molecule > > - calculate properties for molecules > > - legacy conversions > > - search databases > > - create SVG diagrams for molecules and reactions > > - create PNGs > > > > If you have a working application it's relatively easy to create a WS.= YY > > has created pages: > > http://wwmm.ch.cam.ac.uk/moin/WebServiceUsage > > http://wwmm.ch.cam.ac.uk/moin/WebServiceDev > > > > P. > > > > > > Peter Murray-Rust > > Unilever Centre for Molecular Informatics > > Chemistry Department, Cambridge University > > Lensfield Road, CAMBRIDGE, CB2 1EW, UK > > Tel: +44-1223-763069 > > > > > > > > ------------------------------------------------------- > > SF email is sponsored by - The IT Product Guide > > Read honest & candid reviews on hundreds of IT Products from real users. > > Discover which products truly live up to the hype. Start reading now. > > http://productguide.itmanagersjournal.com/ > > _______________________________________________ > > Qsar-devel mailing list > > Qsa...@li... > > https://lists.sourceforge.net/lists/listinfo/qsar-devel > >-- >Stefan Kuhn M. A. >Cologne University BioInformatics Center (http://www.cubic.uni-koeln.de) >Z=FClpicher Str. 47, 50674 Cologne >Tel: +49(0)221-470-7428 Fax: +49 (0) 221-470-7786 >My public PGP key is available at http://pgp.mit.edu Peter Murray-Rust Unilever Centre for Molecular Informatics Chemistry Department, Cambridge University Lensfield Road, CAMBRIDGE, CB2 1EW, UK Tel: +44-1223-763069 |