PaulWAyers

McMaster UniversityHamilton, Ontario, Canada

Pinned Repositories

IntroQChem
Quantum Chemistry
Language:HTML23 5 06
IntroQChemProblems
Language:Jupyter Notebook0 3 00
Kaplan
Conformer searching package.
Language:TeX0 0 01
Using_AtomDB
Language:Jupyter Notebook00
B3DB
A large benchmark dataset, Blood-Brain Barrier Database (B3DB), complied from 50 published resources.
Language:Jupyter Notebook46 8 1027
chemtools
A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.
Language:Python50 10 722
grid
Python library for numerical integration, interpolation, and differentiation on (molecular) grids.
Language:Python47 9 5419
horton
HORTON: Helpful Open-source Research TOol for N-fermion systems
Language:Python94 20 14040
iodata
Python library for reading, writing, and converting computational chemistry file formats and generating input files.
Language:Python134 10 12146
procrustes
Python library for finding the optimal transformation(s) that makes two matrices as close as possible to each other.
Language:Python115 11 4421