michael keiser

yes for our purposes we want to scrub all molecules first using the standardiser On May 16, 2017 3:18 PM, "amanda li" wrote: > Fingerprint generation (using generate.py in serial...

great points. a couple thoughts: - for conformer generation, if speed is a concern, you might consider commercial packages like [omega](https://www.eyesopen.com/omega); e3fp doesn't fundamentally rely on our particular choice of...

we discussed this today & suggest introducing a flag where: 1. there is no recomputing of energies (agreed, that's odd); 2. wherever conformer + originally computed energies exist, keep them...

thanks for the kind thoughts @linminhtoo >Or perhaps is there a pre-print or paper that outlines LUNA's unique features? a timely question! the paper just came out last week: -...

@ZiqiTang919 could you take a look?