So much to do, so little time

Trying to squeeze sense out of chemical data

Archive for February, 2009

Consolidating Services

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Over the last few months I’ve been writing about REST services that I’ve made available. While useful they’ve been a hassle to maintain. The main reason is that many of the Python services (such as the depiction and descriptor services) are actually front-ends to SOAP services written in Java using the CDK. Thus, I have to maintain two layers of code. While deploying services using SOAP is easy (the service code is just plain Java classes and methods deployed in a Tomcat container) writing clients is not as cross-platform as SOAP afficionados make it out to be. For example, Python clients require ZSI which is rather complex for simple services, and last time I looked, does not support certain SOAP types. While SOAPpy is an easy to use option, it is no longer maintained. Furthermore, SOAP services on their own don’t necessarily provide a RESTful interface (hence the Python frontends).

Sometime back I came across a post by Rich where he mentioned Restlets. The idea is that this package makes writing RESTful services in Java easier than going through the full blown Servlet API. Indeed, it took a day or two to refactor my SOAP based services into RESTful services using Restlet. One of the nice things about the package is that while it allows you to integrate RESTful services into a Tomcat container (say for proxying purposes) you can also deploy the services via a small web server included in the package.

What is the result of all this? The short answer is that all the CDK SOAP services that I had are now packaged into a single JAR file that can be run from the command line:

java -jar cdkrest.jar -p 6666 -s -l services.log

You can then access services such as So there’s no need to run a Tomcat instance. Furthermore, by using Restlet, the services present a RESTful interface without requiring me to write an extra layer of Python. This also allows for easy distribution – just download the JAR file and you’re all set.

Along with refactoring code for the new Restlet based approach, I’ve been documenting the services as I go along, which is better than it being scattered over multiple blog posts. The new location for all the CDK services is which includes downloads and documentation. Note that this site will not actually run the services – see the site for more details.

Over time other services that are not necessarily CDK specific (such as database services) will also be migrated (in fact some of the old services are simply redirected to the new service), though certain services, such as predict, will remain as a Python service.

Written by Rajarshi Guha

February 9th, 2009 at 11:43 pm

Posted in software,cheminformatics

Tagged with , ,

Substructure Matching, REST style

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I’ve been putting up a number of REST services for a variety of cheminformatics tasks. One that was missing was substructure searching. In many scenarios it’s useful to be able to check whether a target molecule contains a query substructure or not. This can now be done by visiting URL’s of the form


where TARGET and QUERY are SMILES and SMARTS (or SMILES) respectively (appropriately escaped). If the query pattern is found in the target molecule then the resultant page contains the string “true” otherwise it contains the string “false”. The service uses OpenBabel to perform the SMARTS matching.

Using this service, I updated the ONS data query page to allow one to filter results by SMARTS patterns. This generally only makes sense when no specific solute is selected. However, filtering all the entries in the spreadsheet (i.e., any solvent, any solute) can be slow, since each molecule is matched against the SMARTS pattern using a separate HTTP requests. This could be easily fixed using POST, but it’s a hack anyway since this type of thing should probably be done in the database (i.e., Google Spreadsheet).


The substructure search service is now updated to accept POST requests. As a result, it is possible to send in multiple SMILES strings and match them against a pattern all at one go. See the repository for a description on how to use the POST method. (The GET method is still supported but you can only match a pattern against one target SMILES). As a result, querying the ONS data using SMARTS pattens is significantly faster.

Written by Rajarshi Guha

February 3rd, 2009 at 6:01 pm

Papers About Systems You Can’t Use or Buy

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Browsing the latest articles in JCIM, I came across one by Sander et al that discussed the design of a drug discovery informatics system employed at Actelion. The main claim to fame of the work appears to be the fact that it was built from scratch and so is vendor independent.

While somewhat interesting, one question jumped out at me: what is the value of this paper? The system is specific to this one company so it’s not like I can access the code or the workflows. I can’t even buy this software. In this case, they do provide public access to some of their tools, so it’s not a totally “opaque” paper. But there are other examples where one cannot really even try out the tools described in the paper.

While I see the value of the paper from the authors point of view (spreading the word, publications being “currency”, etc.), such papers have always felt a little pointless to me, as a reader. What can I do after reading this paper? Is there anything I can follow-up on?

Written by Rajarshi Guha

February 1st, 2009 at 3:02 am

Posted in Literature