Pinned Repositories
3D-MCTS
3D-MCTS: A general structure-based molecule generation method with MCTS.
3D-MIL-QSAR
Python source code for 3D/MI/QSAR models
3DMolMS
Prediction of Tandem Mass Spectra from Three Dimensional Molecular Conformations
ACP4
AutoCorrelation of Pharmacophore Features
admet_ai
Training and prediction scripts for Chemprop models trained on ADMET datasets
ai4chem_course
EPFL CH-457 "AI for chemistry"
AIC_Finder
Code and scripts to employ Minimum Variance Sampling Analysis (MVS-A) to find Assay Interfering Compounds (AIC) in High Throughput Screening data
aizynthfinder
A tool for retrosynthetic planning
AlphaMod
AlphaMod's official repository for protein folding
ama-parser
Takes 96-well plate reader data, converts to pandas dataframe, and allows for analysis/plotting of bacterial growth curves
ardeat's Repositories
ardeat/AIC_Finder
Code and scripts to employ Minimum Variance Sampling Analysis (MVS-A) to find Assay Interfering Compounds (AIC) in High Throughput Screening data
ardeat/awesome-R-clinical-reporting
A curated list of R talks, tools, examples & articles useful for clinical reporting! All contributions welcome!
ardeat/Awesome_Mamba
A Comprehensive Survey of Mamba in Deep Learning
ardeat/BFEE2
binding free energy estimator 2
ardeat/bitbirch
BitBIRCH clustering algorithm
ardeat/chemdataextractor2
ChemDataExtractor Version 2.0
ardeat/ChemicalSeriesReconstruction
25 Years of Small-Molecule Optimization at Novartis: A Retrospective Analysis of Chemical Series Evolution
ardeat/data-scientist-roadmap2024
ardeat/DataValuationPlatform
ardeat/DEL-ML-Refactor
ardeat/DynamicBind
repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model
ardeat/fastprop
Fast Molecular Property Prediction with mordredcommunity
ardeat/FEgrow
An Open-Source Molecular Builder and Free Energy Preparation Workflow
ardeat/gauche
A Library for Gaussian Processes in Chemistry
ardeat/introduction_rstudio_dluch
Course materials for the Introduction to RStudio course, written for DLUCH
ardeat/kindel
KinDEL is a large DNA-encoded library dataset containing two kinase targets (DDR1 and MAPK14) for benchmarking machine learning models.
ardeat/molmoda
MolModa provides a secure, accessible environment where users can perform molecular docking entirely in their web browsers.
ardeat/NeuralPLexer
NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model
ardeat/Open_ChemSearch
ardeat/paper-qa
High accuracy RAG for answering questions from scientific documents with citations
ardeat/paper-scraper
A proof of concept to scrape papers from journals
ardeat/r4csr
R for Clinical Study Report and Submission
ardeat/Regex-For-Python
A comprehensive guide to using regular expressions (regex) with Python, tailored for data scientists. This guide covers regex syntax, practical examples, and advanced topics, all aimed at enhancing your text processing and data manipulation skills.
ardeat/riven
Handle your Media Library with ease!
ardeat/SGC-DEL-ML-WDR91
Code and models from [FILL IN]
ardeat/SpaceHASTEN
SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries
ardeat/synthea
Synthetic Patient Population Simulator
ardeat/SyntheMol
Combinatorial antibiotic generation
ardeat/Uni-Dock
Uni-Dock: a GPU-accelerated molecular docking program
ardeat/winutil
Chris Titus Tech's Windows Utility - Install Programs, Tweaks, Fixes, and Updates