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A comprehensive machine learning repository containing 30+ notebooks on different concepts, algorithms and techniques.
A markdown example (how to write a markdown file)
MD trajectory analysis using protein-ligand Interaction Fingerprints
Some tools for the analysis and pre/post-processing of MD
Use MDAnalysis to calculate RDF and CDF
👨🔬 A command-line application that utilizes the RDKit library to compute molecular descriptors and fingerprints, aiding in the analysis and characterization of chemical structures
Code and scripts to employ Minimum Variance Sampling Analysis (MVS-A) to find Assay Interfering Compounds (AIC) in High Throughput Screening data
Jupyter widget to interactively view molecular structures and trajectories
天然产物分类
Improving protein–ligand docking and screening accuracies by incorporating a scoring function correction term
List of molecular design using Generative AI and Deep Learning
MATLAB code for metabolic pathway comparison using Enzyme Cost Minimization
Handle DSSP secondary structure on a PDB file. Get number of chains, chain names, secondary structure counts of the protein in a dataframe.
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
Predicting the key metrics of Halomonas elongata DSM 2581T fermentation using ML and kinetic models
PSICHIC (pronounced Psychic) - PhySIcoCHemICal graph neural network for learning protein-ligand interaction fingerprints from sequence data
Just use pyecharts to imitate Echarts official example.
Python postprocessing scripts for Gromacs xvg files
Python: A series of tutorials and cases of chemoinformatics.
Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data
A tool for creating Quantitative Structure Property Relationship (QSPR) models.
A collection of cheminformatics scripts that use rdkit
Deep Reinforcement Learning for de-novo Drug Design
SailVina-调用整合Autodock Vina进行分子对接
A declarative, efficient, and flexible JavaScript library for building user interfaces.
🖖 Vue.js is a progressive, incrementally-adoptable JavaScript framework for building UI on the web.
TypeScript is a superset of JavaScript that compiles to clean JavaScript output.
An Open Source Machine Learning Framework for Everyone
The Web framework for perfectionists with deadlines.
A PHP framework for web artisans
Bring data to life with SVG, Canvas and HTML. 📊📈🎉
JavaScript (JS) is a lightweight interpreted programming language with first-class functions.
Some thing interesting about web. New door for the world.
A server is a program made to process requests and deliver data to clients.
Machine learning is a way of modeling and interpreting data that allows a piece of software to respond intelligently.
Some thing interesting about visualization, use data art
Some thing interesting about game, make everyone happy.
We are working to build community through open source technology. NB: members must have two-factor auth.
Open source projects and samples from Microsoft.
Google ❤️ Open Source for everyone.
Alibaba Open Source for everyone
Data-Driven Documents codes.
China tencent open source team.