Tuesday, 10 May 2011

Cinfony presentation at MIOSS

I presented Cinfony 1.1 at the recent Wellcome Trust Workshop on Molecular Informatics Open Source Software (MIOSS) at the EBI near Cambridge, UK. Cinfony is a Python library that makes it easy to access several cheminformatics resources through a common and simple API.

This new version of Cinfony is currently in beta while I wait for the release of Open Babel 2.3.1, but is available for download from the Cinfony website (install instructions). The main new features are support for the Indigo toolkit (the general cheminformatics toolkit from GGA Software) and OPSIN (IUPAC name -> structure convertor from Daniel Lowe in PMR's group).

The following code shows an example of using OPSIN to read an IUPAC name (this is taken from the TOC graphic for the OPSIN paper) and then using Indigo to calculate the molecular weight:
>>> from cinfony import indy, opsin
>>> opsinmol = opsin.readstring("iupac",
        "benzo[b]fluoren-1-yl acetate")
>>> print indy.Molecule(opsinmol).molwt
Here's the talk I gave:
View more presentations from baoilleach

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