Sunday, 6 October 2013

2nd RDKit UGM gives rise to Fortran bindings

I've just been attending the 2nd RDKit User Meeting, which was organised by George Papadatos of John Overington's ChEMBL group at the EMBL-EBI. Interesting developments include the new PDB parser, MMFF94 forcefield, and Pandas integration for the IPython notebook.

Lots of great talks of which many will be available over at the github repo. I lightning-talked about creating portable applications on Windows using MinGW.

Unfortunately I didn't stick around for the third day, the hack day. Roger seems to have had fun; he used his gcc-fu to get Fortran code to compile against RDKit:

This has surely made Greg Landrum happy as he is on record as bemoaning the lack of Fortran examples in his talks. :-)
...Since no talk about programming languages and computational chemistry is complete without an example of handling legacy Fortran code, this talk will be incomplete; and we can all be happy for that.
The snake that fits your brain: Python for computational chemists, COMP 82, 238th ACS

Looking forward to the next meeting already.

3 comments:

Greg Landrum said...

Yeah, this is a tremendous step forward for the RDKit!

Michael Kappler said...

Oh, the joy! The '-lgfortran' syntax is one to remember. A throw back to the days of Daylight & Metaphorics,

Noel O'Boyle said...

Really I should respect my elders and not make fun: Fortran 77 is older than me.