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Descriptors: charge #58

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lewisacidic opened this issue Sep 1, 2016 · 0 comments
Open
1 of 20 tasks

Descriptors: charge #58

lewisacidic opened this issue Sep 1, 2016 · 0 comments
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@lewisacidic
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Charge descriptors

These could benefit from a proper population analysis approach, but here we will use RDKits already implemented gasteiger charges.

  • gasteiger_charges
  • max_partial_charge
  • min_partial_charge
  • total_positive_charge
  • total_negative_charge
  • total_absolute_charge
  • total_squared_charge
  • submolecular_polarity_parameter
  • topographic_electronic_descriptor
  • br_topographic_electronic_descriptor
  • pcw_topological_electronic_index
  • br_pcw_topological_electronic_index
  • local_dipole_index
  • min_abs_partial_charge
  • max_abs_partial_charge

For all:

  • implementation
  • mathematical formulation
  • example usage
  • reference
  • extensive tests
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@lewisacidic