On Feb 22, 2013, at 6:51 AM, Greg Landrum wrote:
> Please feel free to add to the list by either commenting on that page,
> sending ideas here, or emailing them to me directly.
Add an implementation of Noel's method to use InChI to get a
canonical ordering for SMILES output.
Any improvements to the IPython notebook interface? I've
still not used the interface, so I don't know what's feasible,
but a couple that I've thought of are:
- any options/controls to change how the structure image
is displayed? Perhaps some helper methods to "save as"
from the notebook image?
- the SMILES/SDF molecule suppliers could have a browse
interface, since the instances support random-access
operations. (But obviously not the forward suppliers.)
If you get someone to work on the MCS code, then I can help with
the mentoring. There's a few changes to the algorithm which should
make it easier to implement in C++, and as Paul and I found out,
there are some internal parts of the API which could be exposed
to make it more useful for frequent fragment mining.
For that matter, I could also help mentoring with the Javascript
part of any notebook improvements.
Cheers,
Andrew
[email protected]
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