ardeat Goto Github PK

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

amidd

Introduction to Applied Mathematics and Informatics in Drug Discovery (AMIDD)

amide_reaction_data

askcos

Software package for computer aided synthesis planning

auto_autodock-gpu

Tools that help high-throughput protein-ligand docking in batch mode using AutoDock-GPU.

autodock-gpu

AutoDock for GPUs and other accelerators

automated-qsar-framework

Automated framework for the curation of chemogenomics data and to develop QSAR models for virtual screening using the open-source KNIME software

awesome-gnn-based-drug-discovery

This is a curated list of resources and tools related to using Graph Neural Networks (GNNs) for drug discovery.

awesome-llm

Awesome-LLM: a curated list of Large Language Model

awesome-oss-alternatives

Awesome list of open-source startup alternatives to well-known SaaS products 🚀

awesome-pretrain-on-molecules

[IJCAI 2023 survey track]A curated list of resources for chemical pre-trained models

awesome-python-chemistry

A curated list of Python packages related to chemistry

awesome-r-clinical-reporting

A curated list of R talks, tools, examples & articles useful for clinical reporting! All contributions welcome!

awesome_mamba

A Comprehensive Survey of Mamba in Deep Learning

bat.py

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.

bayes_review_asa_biop

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

bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.

best-of-ml-python

🏆 A ranked list of awesome machine learning Python libraries. Updated weekly.

bfee2

binding free energy estimator 2

bht

bulk hdd testing with badblocks script

blind_docking

Experiment script of ICLR MLDD 2023 paper