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ProfLear/plotlyMol

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plotlyMol

A package to create molecular representations using the base Python Plotly.

consider the ability to be able to pass multiple inputs of the same time... [smiles, smiles, etc] <- need to handle single inputs and lists of inputs

For the future:

  • 2D: give chemdraw like structures
  • 3D:
    • draw 3D structures
      • add in the ability to scale the position of the half-bond by the van der waals radii of the atoms at either end.
    • add orbitals and other surfaces
    • for smiles: need to be able to handle add structures
    • PROBLEM: the rdkit xyzblock --> mol object can fail, for things like NITRO. Need to find a new way to handle xyz (maybe bable xyz --> smiles???)
    • Need to add in the ability to draw orbitals. Code works, just needs to be implemented.
  • 4D: Animations
  • GUI
    • ability to toggle aspects of the presentation/hover/etc
    • ability to dynamically enter mol information

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