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choderalab / gimlet

Graph Inference on MoLEcular Topology
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Util function to access OE partial charges and WBOs #5

Closed ChayaSt closed 5 years ago

ChayaSt commented 5 years ago

This PR adds 2 util function to:

  1. Read an .oeb file to oemols
  2. Generate a dictionary of elements, OE AM1BCC charges and OE AM1 WBOs from a charged OEMol.