yychuang Goto Github PK

mathematical-python

Introduction to Mathematical Computing with Python and Jupyter

mdnotebooks

Jupyter Notebooks for Molecular Dynamics

mdsim

Molecular Dynamics Simulations (Tutorials)

md_python

The repository with the lecture and tutorial for CPS teaching grant

mechasvg

Python application for creating energy profile diagrams as '.svg' files. Extra analysis for catalytic cycle diagrams.

medium-article-codes

A repo for all the code accompanying my articles on Medium. https://medium.com/@kunjmehta10

memprotmd

mini-proteins

Simple molecular dynamics simulations of mini proteins in GROMACS. Designed to facilitate machine learning algorithim development and encourage greater dataset diversity.

mlp_tutorial

ml_python

Introduction to Machine Learning in Python

ml_qtaim

mm-tools

mmslab-mongodb

MongoDB 資料

mmslab-tf2

MMSLAB-TF2-Lab

mmtf-workshop-2018

Structural Bioinformatics Training Workshop & Hackathon 2018

models

Models and examples built with TensorFlow

molecular-dynamics

molecular-graph-descriptors

Codebase to accompany the paper A Look Inside the Black Box: Using Graph-Theoretical Descriptors to Interpret a Continuous-Filter Convolutional Neural Network (CF-CNN) trained on the Global and Local Minimum Energy Structures of Neutral Water Clusters.

moleculargsm

code for single-ended and double-ended molecular GSM

molecule-3d-for-react

3D molecular visualization React component using 3Dmol.js

molmod

MolMod is a collection of molecular modelling tools for python.

mybinder-for-material-science

Awesome mybinder examples for material science, mainly focused on atomistic simulation from density functional theory to interatomic potentials.

nbody-python

Vectorized N-body code (Python)

neural-fortran

A parallel neural net microframework

neuralxc

Implementation of a machine learned density functional

nglview

Jupyter widget to interactively view molecular structures and trajectories

nitrogen

NITROGEN is a Python package for rovibronic calculations for small molecules.

nnfunctional

notebook

notebook-molecular-visualization

2D and 3D molecular visualization in Jupyter notebooks using 3DMol.js and D3.js