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msmbuilder / msmbuilder-legacy

Legacy release of MSMBuilder
http://msmbuilder.org
GNU General Public License v2.0
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InteractiveSCRE.py is outdated/broken #451

Open vvoelz opened 9 years ago

vvoelz commented 9 years ago

I'm trying to get this script to work, and found a few problems. Here are proposed solutions: (1) the first few lines have outdated variable names (CamelCaps) and routines. They should be replaced with MSMLib.build_msm() (2) SCRE.ConvertTIntoK() expects a (dense?) numpy array. Seems to work by removing this, although this may mess with the routines in SCRE?

kyleabeauchamp commented 9 years ago

Really, I'm not sure if that's part of the recommended pipeline for most applications anyway.

kyleabeauchamp commented 9 years ago

E.g. SCRE is not currently slated for porting to MSMB3