Pinned Repositories
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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
GMXAnalysis
For the purpose of post progressing of MD carried by gromacs
Nireus-lgx's Repositories
Nireus-lgx/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.
Nireus-lgx/Auto3D
generates low-energy conformers from SMILES/SDF: 3D generation
Nireus-lgx/bidd-molmap
MolMapNet: An Efficient ConvNet with Knowledge-based Molecular Represenations for Molecular Deep Learning
Nireus-lgx/CADD_Vault
Nireus-lgx/chembl_multitask_model
Target prediction multitask neural network, with examples running it in Python, C++, Julia and JS
Nireus-lgx/Comp_Chem
A Collection of Scripts for Computational Chemistry
Nireus-lgx/DD-Response
include_cal-fingerprints
Nireus-lgx/deepchem
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
Nireus-lgx/DeepDelta
a pairwise deep learning to predict property differences between two molecules.
Nireus-lgx/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
Nireus-lgx/DuIvy
some scripts for analysis of MD and CADD. And some tutorials.
Nireus-lgx/elion
An AI-based workflow for drug lead optimization
Nireus-lgx/GeminiMol
Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including virtual screening, target identification, and QSAR.
Nireus-lgx/getcontacts
getcontacts throughout MD Simulation
Nireus-lgx/gmx_MMPBSA
gmx_MMPBSA
Nireus-lgx/gmxtools
tools for GROMACS
Nireus-lgx/lazypredict
LazyPredict help build a lot of basic models without much code and helps understand which models works better without any parameter tuning
Nireus-lgx/machine_learning_examples
A comprehensive machine learning repository containing 30+ notebooks on different concepts, algorithms and techniques.
Nireus-lgx/MoleculaPy
👨🔬 A command-line application that utilizes the RDKit library to compute molecular descriptors and fingerprints, aiding in the analysis and characterization of chemical structures
Nireus-lgx/MVS_A-AIC_Finder-
Code and scripts to employ Minimum Variance Sampling Analysis (MVS-A) to find Assay Interfering Compounds (AIC) in High Throughput Screening data
Nireus-lgx/nglview
Jupyter widget to interactively view molecular structures and trajectories
Nireus-lgx/NP-Classifier
天然产物分类
Nireus-lgx/OptADMET
Nireus-lgx/PBCNet
Nireus-lgx/plip
Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Adasme et al. (2021), https://doi.org/10.1093/nar/gkab294
Nireus-lgx/PSICHIC
PSICHIC (pronounced Psychic) - PhySIcoCHemICal graph neural network for learning protein-ligand interaction fingerprints from sequence data
Nireus-lgx/QSPRpred
A tool for creating Quantitative Structure Property Relationship (QSPR) models.
Nireus-lgx/Schrodinger-Script
Some scripts to run Schrödinger jobs on HPC or localhost.
Nireus-lgx/SciencePlots
nature sci 绘图
Nireus-lgx/TrafficMonitor_windows-
这是一个用于显示当前网速、CPU及内存利用率的桌面悬浮窗软件，并支持任务栏显示，支持更换皮肤。