Dne po 2. 12. 2019 4:45 PM uživatel Greg Landrum <greg.land...@gmail.com> napsal:
> [Adding the mailing list back on] > Oops, sorry about that. > But if you add partial charges (a floating point number) then essentially > every atom is going to end up with its own invariant. That's unlikely to > end well. > > I discretize them first. I do the same for every atomic property expressed as a continuous variable. > > I'm going to guess, and without info on which molecules are generating > different numbers of bits that's all I can do, that this is a result of the > different hashing schemes for the atom invariants. If you really want to > track down what's going on, you'll have to figure out which molecules are > different and share those. > > I will get back to this thread in due time with more information about these molecules that cause discrepancies. ~Thomas
_______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
