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#chemoniformatics — Public Fediverse posts

Live and recent posts from across the Fediverse tagged #chemoniformatics, aggregated by home.social.

  1. Eric R. Scott @LeafyEricScott ·

    Just to clarify, I know I can search for ortho, meta, and para and add them up, but that's not what I want. I only want the counts of the OH groups—a single OH group could be meta to one Cl and ortho to another, for example, but I don't want that OH double-counted.

    #smarts #chemoniformatics #chemistry
  2. Eric R. Scott @[email protected] ·

    Just to clarify, I know I can search for ortho, meta, and para and add them up, but that's not what I want. I only want the counts of the OH groups—a single OH group could be meta to one Cl and ortho to another, for example, but I don't want that OH double-counted. #SMARTS #chemoniformatics #chemistry

    #smarts #chemoniformatics #chemistry