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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

diverseselector

Methods for selecting diverse (molecular) database.

gaussian_reader

Telegram bot for reading gaussian .log files

gbasis

Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.

genbbb

Genetic algorithm for selecting the most relevant functional groups for the BBB permeability

grid

Python library for numerical (molecular) integration, interpolation, and differentiation.

iodata

A Python Library for Reading, Writing, and Converting Computational Chemistry File Formats

loanprediction

Playground for working with financial data

logp

modelhamiltonian

Generate 1- and 2-electron integrals so that molecular quantum chemistry software can be used for model Hamiltonians.

phishingdetection

Playground repo for phishing detection

pr-sdp

Implementation of a dual-only potential reduction semidefinite optimization program for the variational determination of the 2DM. No symmetries implied.

pyci

A flexible ab-initio quantum chemistry library for Configuration Interaction.

qm2022backup

skills-communicate-using-markdown

My clone repository

snake

A primitive realization of the snake game

stockdata

Playground for stock-market prediction