RDKit
Open-source cheminformatics and machine learning.
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RDMIF::Coulomb Member List

This is the complete list of members for RDMIF::Coulomb, including all inherited members.

Coulomb()=defaultRDMIF::Coulomb
Coulomb(const std::vector< double > &charges, const std::vector< RDGeom::Point3D > &positions, double probeCharge=1.0, bool absVal=false, double alpha=0.0, double cutoff=1.0)RDMIF::Coulomb
Coulomb(const RDKit::ROMol &mol, int confId=-1, double probeCharge=1.0, bool absVal=false, const std::string &prop="_GasteigerCharge", double alpha=0.0, double cutoff=1.0)RDMIF::Coulomb
operator()(double x, double y, double z, double thres) constRDMIF::Coulomb
~Coulomb()=defaultRDMIF::Coulomb