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PENSA 0.2.0

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@martinvoegele martinvoegele released this 21 Mar 15:06
· 477 commits to master since this release
v0.2.0
4519d5c

New functionality:

  • State-specific information
  • Water features
  • Atom features
  • TICA
  • Doc pages
  • Tutorial using MOR traj. from GPCRmd

Major changes to existing functionality:

  • The former modules are now sub-packages.
  • The function get_features() was renamed to get_structure_features() to account for the fact that there are several feature types now.
  • Torsion features are by default loaded in radians now. Cosine and sine can be obtained using the option cossin=True

Notes:

  • Functionality and UI might still change in minor releases to streamline workflows!
  • Documentation and tutorials do not cover all of the new functionality yet. We will update this step by step.
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