Ramon Alain Miranda Quintana

Hi, just a quick recap of the diversity pickers that we have implemented: 1- Max_nDis (https://jcheminf.biomedcentral.com/articles/10.1186/s13321-021-00504-4): starts from a random point and looks to minimize the extended similarity of the...

Of all the similarity indices we've tested, these are the "best ones". I'm including a sample implementation for the case in which they are calculated from binary fingerprints. [sim_indices.txt](https://github.com/theochem/DiverseSelector/files/11970411/sim_indices.txt)

Here https://github.com/Amber-MD/cpptraj/pull/1051#event-10450499445 it says "Calculate extended comparison similarity values for each trajectory frame." Is this the complementary similarity used to then find medoids and outliers in the trajectory?

gen_sim_dict will take as an input a set of frames/conformations, and output a number (the extended similarity) for the whole set, not a number for every frame. To calculate the...

Sounds great! The functionality in bts.py is a bit more general, because it accommodates extended indices and MSD in a more general way, but this is perfect.