Pinned Repositories
IntroQM
Introduction to Quantum Mechanics for Chemists
AtomDB
An Extended Periodic Table of Neutral and Charged Atomic Species
B3DB
A large benchmark dataset, Blood-Brain Barrier Database (B3DB), complied from 50 published resources.
BBBP
Predicting the BBB
booktest
test of the jb for TA
ModelHamiltonian
Generate 1- and 2-electron integrals so that molecular quantum chemistry software can be used for model Hamiltonians.
PyCI
A flexible ab-initio quantum chemistry library for Configuration Interaction.
ModelHamiltonian
Generate 1- and 2-electron integrals so that molecular quantum chemistry software can be used for model Hamiltonians.
PyCI
A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.
Selector
Python library of algorithms for selecting diverse subsets of data for machine-learning.
RichRick1's Repositories
RichRick1/ModelHamiltonian
Generate 1- and 2-electron integrals so that molecular quantum chemistry software can be used for model Hamiltonians.
RichRick1/PyCI
A flexible ab-initio quantum chemistry library for Configuration Interaction.
RichRick1/AtomDB
An Extended Periodic Table of Neutral and Charged Atomic Species
RichRick1/B3DB
A large benchmark dataset, Blood-Brain Barrier Database (B3DB), complied from 50 published resources.
RichRick1/BBBP
Predicting the BBB
RichRick1/booktest
test of the jb for TA
RichRick1/DiverseSelector
Methods for selecting diverse (molecular) database.
RichRick1/Gaussian_Reader
Telegram bot for reading gaussian .log files
RichRick1/gbasis
Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.
RichRick1/GenBBB
Genetic algorithm for selecting the most relevant functional groups for the BBB permeability
RichRick1/grid
Python library for numerical (molecular) integration, interpolation, and differentiation.
RichRick1/iodata
A Python Library for Reading, Writing, and Converting Computational Chemistry File Formats
RichRick1/LoanPrediction
Playground for working with financial data
RichRick1/LogP
RichRick1/PhishingDetection
Playground repo for phishing detection
RichRick1/pr-sdp
Implementation of a dual-only potential reduction semidefinite optimization program for the variational determination of the 2DM. No symmetries implied.
RichRick1/QM2022BackUp
RichRick1/skills-communicate-using-markdown
My clone repository
RichRick1/snake
A primitive realization of the snake game
RichRick1/StockData
Playground for stock-market prediction