Stars
HTMD: Programming Environment for Molecular Discovery
A trainable PyTorch reproduction of AlphaFold 3.
Machine learning predictions of bond dissociation energy
A graph neural network for the prediction of bond dissociation energies for molecules of any charge.
HEPOM / HEPOM
Forked from santi921/bondnetA predictive framework for accelerated Hydrolysis Energy Predictions of Organic Molecules
Chai-1, SOTA model for biomolecular structure prediction
The repository provides code for running inference with the SegmentAnything Model (SAM), links for downloading the trained model checkpoints, and example notebooks that show how to use the model.
Implementation of Alpha Fold 3 from the paper: "Accurate structure prediction of biomolecular interactions with AlphaFold3" in PyTorch
Tools for handling Unique Molecular Identifiers in NGS data sets
Training and prediction scripts for Chemprop models trained on ADMET datasets
A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.
This repo offers a tool to reveal password encrypted by MobaXterm.
Chemical structure detection and segmentation tool for Journal articles.
This repository contains the code for https://decimer.ai
SchNetPack - Deep Neural Networks for Atomistic Systems
Evaluation of physicochemical and ADMET properties as an important stage of the drug design process – prediction, interpretation, and optimization
[ICLR 2024] Domain-Agnostic Molecular Generation with Chemical Feedback
DOGE EATS BTC - A dog eats btc. A demo and a GPT-4 game creation tutorial.
R package for detecting doublets in single-cell RNA sequencing data
zUMIs: A fast and flexible pipeline to process RNA sequencing data with UMIs
Unsupervised cell functional annotation for single-cell RNA-Seq
Scalable Deep Learning for RNA Secondary Structure Prediction
A Molecular Stereostructure Descriptor based on Spherical Projection
DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure format
Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models
Generative Tensorial Reinforcement Learning (GENTRL) model