3 Matching Annotations
  1. May 2020
  2. Local file Local file
    Bringing the MMFF force field to the RDKit: implementation and validation
    1
    1. zhentg 03 May 2020
      ositionalCartesian restraint

      Cartesian restraints are available in Schrodinger MacroModel, how to implement them? some example scripts are included in Additional file 1 of this article

      rdkit MMFF

    Tags

    Annotators

  3. Apr 2020
  4. Local file Local file
    Bringing the MMFF force field to the RDKit: implementation and validation
    2
    1. zhentg 28 Apr 2020
      theMMFFMolProperties

      assign atom type and charge

      rdkit MMFF
    2. zhentg 28 Apr 2020
      MMFFGetMoleculeForceField(),

      this is also an important step

      rdkit MMFF

    Tags

    Annotators