Thanks to both for your replies. That's more or less what I was thinking of - I
just wanted to make sure that there was not something already available before
starting coding :-) I will get back to the list once I have something ready.
Cheers,
p.
> On 31 Oct 2014, at 05:17, Greg Landrum wrote
The reply that Ling forwards has one approach to doing this.
It's a bit easier for someone who is willing to do some C++ work.[1]
One could imagine writing a function prepareForResonanceFormMatching(ROMol
&m) (or some such thing) that would be applied to the *query* molecule that
does the followi
Dear Paolo,
I have asked a very similar question last year. This was what Greg said.
Ling
Re: [Rdkit-discuss] atom equivalence for substructure matching
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