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Searched +path:graphmol +path:partialcharges (Results 1 – 10 of 10) sorted by relevance

/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/PartialCharges/
H A DGasteigerCharges.cpp
H A DGasteigerCharges.h
H A Dtest1.cpp
H A DGasteigerParams.cpp
H A DGasteigerParams.h
/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/PartialCharges/Wrap/
H A DrdPartialCharges.cpp
H A DtestPartialCharges.py
/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/PartialCharges/Wrap/test_data/
H A Dhalgren.smi
H A DPP_combi_charges.pkl
H A DPP_descrs_regress.2.csv