lewisacidic / scikit-chem

A high level cheminformatics package for the Scientific Python stack, built on RDKit.

http://scikit-chem.readthedocs.io/en/latest/index.html

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Charge descriptors #59

Closed lewisacidic closed 8 years ago

lewisacidic commented 8 years ago

Charge descriptors

These could benefit from a proper population analysis approach, but for now 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
[x] implementation
[ ] mathematical formulation
[ ] example usage
[ ] reference
[ ] extensive tests

lewisacidic commented 8 years ago

Oops duplicate