The "compare" means to tell if two molecules are equal. Suppose I have a
molecule B, which is generated by molecule A during a reaction: A -> B, and
I get a molecule C, which is also generated by molecule A during a
reaction: A->C. I want to tell whether B and C are the same. Usually we can
visualize the structure of the two structures to see. But if the number of
molecules is too big, for example, two sdf files contain some molecules,
then it's not convenient to visualize manually. So is there a reasonable
way to do that? can we just generate canonical form for molecules (like
SMILES, then compare the SMILES)? Is it reasonable for this? Or other
methods? Thanks.
On Mon, Jul 6, 2015 at 3:17 AM, John M <[email protected]> wrote:
> Hit send too soon...
>
> b) Generate hash codes (CDK/InChIKey)
> c) Graph-Isomorphism check.
>
> Normally the best approach is (a) but this might not be the
> equality/comparison you want?
>
> John
>
>
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