Dear all,
I’m new here, so to introduce myself, I’m currently a 1st year PhD student
under Andreas Bender at the Unilever Centre for Molecular Informatics in
Cambridge. I’ve got an install of the rdkit head on Mac OS X Mavericks using
Eddie Cao’s homebrew formula (thanks!), and a functioning install of the
PostgreSQL cartridge.
I was wondering if there is a way to change the default lengths for the
fingerprints in the cartridge, short of changing the MORGAN_FP_SIZE constant in
adaptor.cpp and recompiling? I have been using 2048 bit Morgan for a project,
and would rather keep using them than 512 bit, but would prefer to retain an
unmodified install.
Also, as I am using the IPython notebook, I wanted to see if anyone was looking
into deeper use of the rich display system, for example using JavaScript to
render pannable 3D, like OpenBabel has
(https://github.com/openbabel/openbabel/pull/30).
Thanks to everyone who has worked on the RDKit, it’s a remarkable piece of open
source software!
Richard
--
Richard Lewis, BA MSci
1st Year PhD Candidate
Unilever Centre for Molecular Informatics
University of Cambridge
http://www-ucc.ch.cam.ac.uk
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