On 21/08/2019 17:34, Andrew Dalke wrote:
On Aug 21, 2019, at 03:42, Francois Berenger wrote:
Unless rdkit has something, I think graph edit distance is the kind
of things for which you have to rely on a good graph library.
Do you know of any (non-chemical) graph library which can handle
I don't really understand the details of what you're trying to do (and
don't currently have the time to dig into it anyway), but perhaps I can
help with at least part of this:
On Tue, Aug 20, 2019 at 1:08 PM Andrew Dalke
wrote:
>
> Problem is, I don't know how to figure out if a given aromatic
Hi Jameed,
I don't think your approach will work, which means I likely didn't explain
myself well enough.
Let's say I start with:
Cc1cc2c2c(=O)o1 -
https://cactus.nci.nih.gov/chemical/structure/Cc1cc2c2c(=O)o1/image
I want to break the aromatic bond between the aromatic 'c'
On Aug 21, 2019, at 03:42, Francois Berenger wrote:
> Unless rdkit has something, I think graph edit distance is the kind
> of things for which you have to rely on a good graph library.
Do you know of any (non-chemical) graph library which can handle edits
involving the breaking of aromatic
to use the usual rdkit
functions on them.
Thanks
Jameed
From: Andrew Dalke
Sent: 20 August 2019 21:06
To: RDKit Discuss
Subject: [Rdkit-discuss] aromatic bonds and graph edit distance
Hi all,
Someone asked me recently about finding the graph edit distance
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
7 matches
Mail list logo
