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Initial RDKit support

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@j-wags j-wags released this 07 Apr 23:32
· 2469 commits to master since this release
0.2.0
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0.2.0

DOI

This version of the toolkit introduces RDKit support and many new features on the way to a stable 1.0 release.

See our installation instructions.

Please report bugs, request features, or ask questions through our issue tracker.

Please note that there may still be some changes to the API prior to a stable 1.0 release.

Major new features

  • Major overhaul, resulting in the creation of the 0.2 SMIRNOFF specification and its XML representation
  • Updated API and infrastructure for reference SMIRNOFF ForceField implementation
  • Implementation of modular ParameterHandler classes which process the topology to add all necessary forces to the system..
  • Implementation of modular ParameterIOHandler classes for reading/writing different serialized SMIRNOFF forcefield representations
  • Introduction of Molecule and Topology classes for representing molecules and biomolecular systems
  • New ToolkitWrapper interface to RDKit, OpenEye, and AmberTools cheminformatics toolkits, managed by ToolkitRegistry
  • API improvements to more closely follow PEP8 guidelines
  • Improved documentation and examples
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