I actually had a bit of inspiration while waiting for a connecting flight
and think I will have a little demo of this ready in a day or so.
-greg
On Tue, 20 Aug 2019 at 03:29, Greg Landrum wrote:
> This is a great problem, but it's certainly not a trivial one.
>
> It's a bit of a triviality,
Ok, here's an initial proof-of-concept implementation that, I think, does
the basics of what you're looking for.
Hopefully there's enough there to get you started:
https://gist.github.com/greglandrum/f447708cbdb71f2193ca147ca503934d
I will likely play around with this a bit more and turn it into
This looks great, Greg--thank you so much for your help!! There's definitely
more than enough for me to work with here. I'll be sure to update you on where
this goes...
Looking forward to the blog post!
-Ken
On Tue, Aug 20, 2019, at 7:00 PM, Greg Landrum wrote:
> Ok, here's an initial
On 21/08/2019 05:06, Andrew Dalke wrote:
Hi all,
Someone asked me recently about finding the graph edit distance of
two small (<= 14 atom) fragments.
I figured this was something that could be brute forced. Following
SmallWorld's example at
https://cisrg.shef.ac.uk/shef2016/talks/oral13.pdf
Hi all,
Someone asked me recently about finding the graph edit distance of two small
(<= 14 atom) fragments.
I figured this was something that could be brute forced. Following SmallWorld's
example at https://cisrg.shef.ac.uk/shef2016/talks/oral13.pdf , given a
fragment, incrementally delete
Dear colleagues,
I'm working with coordination compounds and using .mol (v3000) files to
describe the immediate coordination environment of my molecules. This is an
example of a cobalt complex (just the coordination environment):
Mrv1827 08101911143D
0 0 0 0 0999 V3000
M
Hi Greg,
Very nice demo!
I’d like to ask whether we can set the size of the “elements” in a molecular
graph rather than the figure size?
It is easy to set the width and height when drawing a compound. But when we set
two compounds as the same size, e.g. 200*150, they may be actually in
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