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序列分析并通过Matplotlib库绘制序列的二级结构特征图

2021_grigalunas_burhop_zinken

Code for the cheminformatics analysis

ampl

The ATOM Modeling PipeLine (AMPL) is an open-source, modular, extensible software pipeline for building and sharing models to advance in silico drug discovery.

analysismdnotebooks

Personal repository for storing notebooks used for MD Analysis.

auto3d

generates low-energy conformers from SMILES/SDF: 3D generation

bidd-molmap

MolMapNet: An Efficient ConvNet with Knowledge-based Molecular Represenations for Molecular Deep Learning

cadd

cadd_vault

car-price-prediction

chembl_multitask_model

Target prediction multitask neural network, with examples running it in Python, C++, Julia and JS

comp_chem

A Collection of Scripts for Computational Chemistry

dd-response

include_cal-fingerprints

deepchem

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

deepdelta

a pairwise deep learning to predict property differences between two molecules.

docker_image_pusher

使用Github Action将国外的Docker镜像转存到阿里云私有仓库，供国内服务器使用，免费易用

dockstreamcommunity

Dock

duivy

some scripts for analysis of MD and CADD. And some tutorials.

elion

An AI-based workflow for drug lead optimization

geminimol

Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including virtual screening, target identification, and QSAR.

getcontacts

getcontacts throughout MD Simulation

gmx

molecular dynamics simulation and analysis. 分子动力学模拟和分析。

gmx-fel

xpm2txt_Free Energy Landscape 2D or 3D charts using GROMACS

gmx_mmpbsa

gmx_MMPBSA

gmxanalysis

For the purpose of post progressing of MD carried by gromacs

gmxtools

tools for GROMACS

ifeature

Generating, analyzing and visualizing more than 180 representations for biological sequences, 3D structures and ligands.

lazypredict

LazyPredict help build a lot of basic models without much code and helps understand which models works better without any parameter tuning

lazypredict_use

Classification and Regression with lazypredict

lotterypredict

TensorFlow实战，使用LSTM预测彩票

lstm

基于LSTM神经网络的时间序列预测