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data_science

Python Data Science Course with TCLab

datasciencetools

Useful Data Science and Machine Learning Tools,Libraries and Packages

dealing_with_data

Material that I use for a variety of classes and tutorials

deep-learning-basics

使用 TensorFlow 2 的 Deep Learning 基本程式寫法示範。

deepchem

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

dft

実験家のための第一原理計算入門 (in Japanese)

dft-book-espresso

New version of dft-book for Quantum Espresso

dmol-book

Deep learning for molecules and materials book

dockcov2

A molecular docking pipeline for the drug database against SARS-CoV2

droppy

Contact angle image processing analysis

drug-computing

Educational materials for, and related to, UC Irvine's Drug Discovery Computing Techniques course (PharmSci 175/275), currently taught by David Mobley.

ednn

espresso

Notes and tutorials on density functional theory calculations using Quantum Espresso.

estm60203

Introduction to Operations Research

estoktp_1219

example_notebook

A sample Jupyter notebook with Binder & Colab integration

examples

Examples for the book 'Data Science in Chemistry', ISBN: 978-3-11-062939-2, Published: 23 Nov 2020

f1sherkk-myroadtoai

Repository for storing and tracking my self-study progress.

fastbook

The fastai book, published as Jupyter Notebooks

ffr-lfdft

An experimental codes to do electronic structure calculations using Lagrange basis functions.

findiff

Python package for numerical derivatives and partial differential equations in any number of dimensions.

finitevolume-python

Finite Volume simulation of the Kelvin-Helmholtz Instability

flare

An open-source Python package for creating fast and accurate interatomic potentials.

fortran

freesolv

Experimental and calculated small molecule hydration free energies

genice

A swiss army knife to generate proton-disordered ice structures.

gensim

Topic Modelling for Humans

getting-started-computational-chemistry

gmx-tools

Assorted Python Scripts to accompany the gmx analysis tools

gmx_mmpbsa

gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.