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v0.6.0 - polymers
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@diogomart diogomart released this 11 Nov 18:40
· 24 commits to release since this release
v0.6.0
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v0.6.0 introduces several major updates:

  • refactored code for receptor preparation
  • refactored core class, the MoleculeSetup and RDKitMoleculeSetup
  • renamed LinkedRDKitChorizo to Polymer, and ChorizoResidue to Monomer
  • several templates for nucleic acids
  • automatically generate templates from the Chemical Component Dictionary (CCD)
  • critical classes can be (de)serialized to/from JSON
  • dropped openbabel, including the template option in mk_export.py
  • handle alternate locations in receptor preparation
  • export PDB of full receptor including docked positions of flexible sidechains

See the documentation at meeko.readthedocs.io

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