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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Descriptors: autocorrelation #57

Open lewisacidic opened 8 years ago

lewisacidic commented 8 years ago

The autocorrelation descriptors should include

Two dimensional

[x] moreau_broto
[x] moran
[x] geary
[ ] the topological charge index
moreau_broto
[x] implementation
[x] mathematical formulation
[x] example usage
[x] reference
[x] extensive tests
moran
[x] implementation
[ ] mathematical formulation
[x] example usage
[x] reference
[x] extensive tests
geary
[x] implementation
[ ] mathematical formulation
[x] example usage
[x] reference
[x] extensive tests
topological charge index
[x] implementation
[ ] mathematical formulation
[ ] example usage
[ ] reference
[ ] extensive tests
TMACC descriptors

Melville and Hirts:

[ ] implementation
[ ] mathematical formulation
[ ] example usage
[ ] reference
[ ] extensive tests