Nireus-lgx's repositories
PSICHIC
PSICHIC (pronounced Psychic) - PhySIcoCHemICal graph neural network for learning protein-ligand interaction fingerprints from sequence data
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
SciencePlots
nature sci 绘图
GeminiMol
Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including virtual screening, target identification, and QSAR.
Schrodinger-Script
Some scripts to run Schrödinger jobs on HPC or localhost.
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.
deepchem
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
QSPRpred
A tool for creating Quantitative Structure Property Relationship (QSPR) models.
Auto3D
generates low-energy conformers from SMILES/SDF: 3D generation
nglview
Jupyter widget to interactively view molecular structures and trajectories
DD-Response
include_cal-fingerprints
Comp_Chem
A Collection of Scripts for Computational Chemistry
lazypredict
LazyPredict help build a lot of basic models without much code and helps understand which models works better without any parameter tuning
DeepDelta
a pairwise deep learning to predict property differences between two molecules.
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
elion
An AI-based workflow for drug lead optimization
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。
gmx_MMPBSA
gmx_MMPBSA
machine_learning_examples
A comprehensive machine learning repository containing 30+ notebooks on different concepts, algorithms and techniques.
chembl_multitask_model
Target prediction multitask neural network, with examples running it in Python, C++, Julia and JS
NP-Classifier
天然产物分类
DuIvy
some scripts for analysis of MD and CADD. And some tutorials.
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
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
gmxtools
tools for GROMACS
getcontacts
getcontacts throughout MD Simulation
bidd-molmap
MolMapNet: An Efficient ConvNet with Knowledge-based Molecular Represenations for Molecular Deep Learning