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3D-MCTS: A general structure-based molecule generation method with MCTS.
Python source code for 3D/MI/QSAR models
Prediction of Tandem Mass Spectra from Three Dimensional Molecular Conformations
AutoCorrelation of Pharmacophore Features
Training and prediction scripts for Chemprop models trained on ADMET datasets
EPFL CH-457 "AI for chemistry"
Code and scripts to employ Minimum Variance Sampling Analysis (MVS-A) to find Assay Interfering Compounds (AIC) in High Throughput Screening data
A tool for retrosynthetic planning
AlphaMod's official repository for protein folding
Takes 96-well plate reader data, converts to pandas dataframe, and allows for analysis/plotting of bacterial growth curves
Introduction to Applied Mathematics and Informatics in Drug Discovery (AMIDD)
Software package for computer aided synthesis planning
Tools that help high-throughput protein-ligand docking in batch mode using AutoDock-GPU.
AutoDock for GPUs and other accelerators
Automated framework for the curation of chemogenomics data and to develop QSAR models for virtual screening using the open-source KNIME software
This is a curated list of resources and tools related to using Graph Neural Networks (GNNs) for drug discovery.
Awesome-LLM: a curated list of Large Language Model
Awesome list of open-source startup alternatives to well-known SaaS products 🚀
[IJCAI 2023 survey track]A curated list of resources for chemical pre-trained models
A curated list of Python packages related to chemistry
A curated list of R talks, tools, examples & articles useful for clinical reporting! All contributions welcome!
A Comprehensive Survey of Mamba in Deep Learning
The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy calculations on protein-ligand systems, compatible with the AMBER and OpenMM simulation packages.
This repository houses all the analysis codes described in the Bayesian nonclinical review paper published in Communications in Statistics – Case Studies and Data Analysis.
bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.
🏆 A ranked list of awesome machine learning Python libraries. Updated weekly.
binding free energy estimator 2
bulk hdd testing with badblocks script
Experiment script of ICLR MLDD 2023 paper
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.