0.18.1 - Bugfix release
Pre-release
Pre-release
This is a minor bugfix release.
New features
- Improvements for
HostGuest*
classes- add
oemols
,host_oemol
, andguest_oemol
properties to retrieve OpenEye ToolkitOEMol
objects (requires toolkit license and installation) - these classes can now accept overriding
kwargs
- add
Bugfixes
openmmtools.multistate
experimental API warning is only issued whenopenmmtools.multistate
is importedAlchemicalNonequilibriumLangevinIntegrator.reset()
now correctly resets the nonequilibrium work