Structs§
Enums§
Constants§
- AMU_KG
- ANGSTROM_
M - ATMOSPHERE_
PA - ATOMIC_
SYMBOLS - AVOGADRO_
PER_ MOL - BOHR_
MAGNETON_ J_ PER_ T - BOHR_
RADIUS_ M - BOLTZMANN_
J_ PER_ K - CALORIE_
J - COULOMB_
N_ M2_ PER_ C2 - COVALENT_
RADII - ELECTRONEGATIVITIES_
ALLEN - ELECTRONEGATIVITIES_
PAULING - ELECTRON_
MASS_ AMU - ELECTRON_
MASS_ KG - ELECTRON_
VOLT_ J - ELEMENTARY_
CHARGE_ C - FARADAY_
C_ PER_ MOL - FINE_
STRUCTURE - GAS_
CONSTANT_ J_ PER_ MOL_ K - HARTREE_
EV - HARTREE_
J - HARTREE_
KJ_ PER_ MOL - HBAR_
J_ S - ISOTOPES
- MOLAR_
MASS_ KG_ PER_ MOL - MOLAR_
PLANCK_ J_ S_ PER_ MOL - MOLAR_
VOLUME_ M3_ PER_ MOL - MONOISOTOPIC_
MASSES - NEUTRON_
MASS_ AMU - NEUTRON_
MASS_ KG - NUCLEAR_
MAGNETON_ J_ PER_ T - OXIDATION_
STATES - OXIDATION_
STATES_ EXHAUSTIVE - PLANCK_
J_ S - PLANCK_
LENGTH_ M - PLANCK_
MASS_ KG - PLANCK_
TIME_ S - PROTON_
MASS_ AMU - PROTON_
MASS_ KG - RYDBERG_
PER_ M - SPEED_
OF_ LIGHT_ M_ PER_ S - STANDARD_
ATOMIC_ WEIGHTS - STANDARD_
GRAVITY_ M_ PER_ S2 - STEFAN_
BOLTZMANN_ W_ PER_ M2_ K4 - VACUUM_
PERMEABILITY_ N_ PER_ A2 - VACUUM_
PERMITTIVITY_ F_ PER_ M - VALENCE_
ELECTRONS - VALENCIES
- ZERO_
CELSIUS_ K
Traits§
Functions§
- atomic_
numbers - get_
gasteiger_ params - Returns the Gasteiger (a, b, c) parameters based on atomic number (u8) and Hybridization. Data sourced directly from RDKit’s GasteigerParams.cpp see: https://github.com/rdkit/rdkit/blob/872b054d5caa868da0ab7e8a616760ca306e95ff/Code/GraphMol/PartialCharges/GasteigerParams.cpp