Save the date: 2nd RDKit UGM, 2-4 October

We'll be organising the 2nd RDKit Users Group Meeting which will be held from the 2nd until the 4th of October 2013 here at the EMBL-EBI in Hinxton. In addition to two days of talks, tutorials and discussions, the last day will be dedicated to a coding/documentation sprint.

Stay tuned for more information, as well as a call for presenters, which will come over the next few weeks, but, in the meantime, please go ahead and block the dates in your busy calendars!

George

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Improvements in SureChEMBL's chemistry search and adoption of RDKit

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A python client for accessing ChEMBL web services

Motivation The CheMBL Web Services provide simple reliable programmatic access to the data stored in ChEMBL database. RESTful API approaches are quite easy to master in most languages but still require writing a few lines of code. Additionally, it can be a challenging task to write a nontrivial application using REST without any examples. These factors were the motivation for us to write a small client library for accessing web services from Python. Why Python? We choose this language because Python has become extremely popular (and still growing in use) in scientific applications; there are several Open Source chemical toolkits available in this language, and so the wealth of ChEMBL resources and functionality of those toolkits can be easily combined. Moreover, Python is a very web-friendly language and we wanted to show how easy complex resource acquisition can be expressed in Python. Reinventing the wheel? There are already some libraries providing access to ChEMBL d

The ChEMBL-og

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