Jack Nicoludis

Issue with module import from scikit-learn

1

When importing msmbuilder (3.7.0), I came across an import error regarding scikit-learn (0.21.2). msmbuilder was unable to execute the command `from sklearn.grid_search import ParameterGrid` within `msmbuilder/utils/param_sweep.py`. `sklearn.grid_search` has been deprecated...

I started ipymol using: `from ipymol import viewer as pymol` `pymol.start()` However, if I try to re-run the cell, I get the following error: `---------------------------------------------------------------------------` `RuntimeError Traceback (most recent call...

Save simulation topology file?

3

Is there a way to save the topology file that is generated by Isolde using the Isolde command line?