Carlos Hernández

[ENH] Calculating uncertainty in MFPT

6

Could probably be useful.

I found [this](https://github.com/fkling/JSNetworkX) awesome javascript port of NetworkX. Maybe we can implement a webview of networks generated by mixtape?

[FR] Support for modeling non-standard residues

9

I don't know if this should be formally included in PDBFixer, but it might be nice to implement a plugin library (kinda like what wetmsm is to msmb) that allows...

"merge/upgrade " Osprey with modified version from github

2

@khatuka31, I'm moving your inquiry to a new issue > Hi, @cxhernandez @rmcgibbo @mpharrigan > > I installed Ospray with conda, but would like to "merge/upgrade " with modified version...

- [x] Implement feature / fix bug - [x] Add tests - [ ] Update changelog Adding PyTorch support re: https://github.com/msmbuilder/osprey/issues/219

Support PyTorch Models

3

I think this will become a very useful feature in the future.

Integrate msmreport

1

re: https://github.com/cxhernandez/msmreport/issues/6 This would make it easy to automatically generate reports from Osprey workflows using iPython notebook templates. I've been using it myself and it's really handy to batch generate...

similar to http://builder.openmm.org/ but for `config.yaml` files.

for consistency

Would be nice to have `osprey plot config.xml` run as a server by default and get real-time updates from the DB