Trevor Tanner

Looks like there's a [duplicate issue ](https://github.com/googlegenomics/elasticluster/issues/5)over in the GCE fork of Elasticluster.

Hi @andrrizzi . Thank you for the kind reply and explanation - I appreciate the clarification. It sounds like I will be crossing my fingers for future QM integration into...

That's great, thank you @andrrizzi (and @jeffcomer )! I'll probably give it a try in the next couple weeks as I play around with different pipelines. I was looking more...

I was wrong about the previous pipelines all lacking support for multiple-molecules. For CHARMM, the parameterization seems like it can be thrown into a database - at least according to...

Just thought I'd add an update that [FFParam](https://ffparam.umaryland.edu/) seems to be the best turn-key solution for CHARMM right now.

In another update, I've come across ["parameterize"](https://github.com/Acellera/parameterize) from Accelera that is more command-line friendly (FFParam is heavily GUI based).

Sorry, I should have specified. The LogP values were generated using ChemAxon's "generatemd" program from this repository's "smiles_50k.h5" file.

I'll second this. Some performance benchmarks and multi-database searching would also be nice.

On that note, is Biscuit a "three-base" or "four-base" aligner? I only ask because I've noticed bwa-meth, a three-base aligner, seems to be ~3x faster than Biscuit.