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Obtain list of matched pairs with common core from an ID.

Open isohelio opened this issue 2 years ago • 4 comments

Hi, I've built my MMP database for a set of compounds but am struggling to generate the output I would like.

My use case is a pretty typical one, finding changes that lead to large property change in compounds obtained from patents.

c1ccccc1O X1 c1ccccc1OC X2 c1ccccc1N X3 c1ccccc1OC1CC1 X4 c1cc(Cl)ccc1O X5

What I'm hoping to do is generate a list of matched pairs for a given processed compound. e.g. X1

c1ccccc1* X1 *O X2 OC c1ccccc1 X1 *O X3 N c1ccccc1 X1 *O X4 *OC1CC1 etc.

Is this possible?

Thanks Mike

isohelio avatar Nov 23 '22 09:11 isohelio