BJWiley23

Thanks, what stage is WDL on? And also what maybe the best resource to look at for directly creating DNAnexus applet workflows using scripting and not through the interface? Thanks...

Yes I know WDL, I was referring to writing straight DNAnexus workflow applets using coding, i.e. skip the WDL or CWL conversion step.

So I updated my pipeline to v1.2 and still get same issue `missing definition for schema`. Does this have to do with update to SchemaDefRequirement? Since my issue fails with...

So I figured out what the issue is. As in the spec for CWL v1.2 you are allowed to list import types and use them as arrays with the syntax:...

You need to run some sort of Delaunay triangulation (DT) algorithm to get faces which are only derived after Voroni tesselation. In their original code base MaSIF they run MSMS...

ugh disregard, make grid map larger works. https://github.com/ccsb-scripps/AutoDock-GPU/issues/200 also going to try Meeko

Well actually with some ligand with phosphates, make the grid maps larger still gives same energies.

Hmm might be a problem with Meeko because the charges are all `nan` for this molecule.

Maybe also is `P0` is never supposed to be sparse?

I'm trying to follow your question. Are you questioning the order of defining? i.e. from: mu rho mu theta sigma rho simga theta to: mu rho sigma rho mu theta...