Hi Andrew, Am 22.04.2018 um 19:35 schrieb Andrew Dalke: > I think of what I did here as a bit more elegant than that. ;)
I should have have looked at the code more carefully before commenting. ;) Nevertheless, you will probably still need many steps for complex structures - although not as many as I anticipated. Actually, I *was* also thinking about your use cases 2 and 3 since you also need some form of hash function to map substructures to bit numbers. This is normally a rather simple function / pseudo random generator, which could of course also be changed to something expensive to calculate. On a second thought, one would of course have to make sure that this function cannot be pre-calculated for some lookup table, which might be challenging. Best regards, Nils ------------------------------------------------------------------------------ Check out the vibrant tech community on one of the world's most engaging tech sites, Slashdot.org! http://sdm.link/slashdot _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
