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pathdetect-som

A tool for the analysis of pathways sampled in molecular dynamics simulations based on Self-Organizing Maps (SOM)

permutation

全排列生成

pinn

a Python library for building atomic neural networks

prenet

This is a part of my graduation project, where you can train a Convolution Network named preNet to predict and understand the mechanism of pre-let-7/LIN28A axis. Welcome to download, run and evaluate my work !

prody

A Python Package for Protein Dynamics Analysis

pyresp_gen

A script for automatically generating 1st and 2nd stage input file for PyRESP

quip

libAtoms/QUIP molecular dynamics framework: http://www.libatoms.org

reaction-translation

organic chemistry reaction prediction using NMT

reaction_prediction_seq2seq

reactionprediction

resume

个人中文简历 Latex 源码

resume-1

An elegant \LaTeX\ résumé template

retrosynthetic-reaction-prediction

2019"默克"杯逆合成反应预测大赛

retrosynthetic-reaction-prediction-merck-2019

“默克”杯逆合成反应预测大赛 一些前期工作

rna-briq

Robust RNA structure refinement by a nucleobase-centric sampling algorithm coupled with a backbone rotameric and quantum-mechanical-energy-scaled base-base knowledge-based potential

rna3dcnn

to assess structural quality of RNA using 3D CNN

sampl5

Archived input files from the SAMPL5 challenge

schnetpack

SchNetPack - Deep Neural Networks for Atomistic Systems

scripts

my scripts folder, now in sync

spoon-knife

This repo is for demonstration purposes only.

spot-1d2

Standalone version for our predictor SPOT-1D2

test

this is just a test

torchmd

End-To-End Molecular Dynamics (MD) Engine using PyTorch

tuixue.online-visa

https://tuixue.online/visa/ A Real-time Display of U.S. Visa Appointment Status Website 预约美帝签证各个签证处最早时间的爬虫

vasp_xdatcar

A python class for parsing VASP XDATCAR from molecular dynamics

vim-plug-config

vim plug config backup