42 dependents
| Package | Description | Downloads/month |
|---|---|---|
| Python package built to ease deep learning on graph, on top of existing DL frame... | 14K | |
| A tool for evaluating the predictive performance on activity cliff compounds of ... | 3K | |
| A powerful and flexible machine learning platform for drug discovery | 2K | |
| Biosynthetic Gene Cluster finder with Graph Neural Network | 2K | |
| A tool for analyzing RAS protein structures | 2K | |
| Compositional Perturbation Autoencoder (CPA) | 2K | |
| Generate collision-free Morgan fingerprints with hashed or unfolded mode. | 2K | |
| Chemical and Pharmaceutical Autoencoder - Providing reproducible modelling for q... | 1K | |
| Discovering geroprotectors through the explainable artificial intelligence-based... | 669 | |
| Graph-based machine learning for chemical property prediction | 651 | |
| Automated Machine Learning pipeline for bioactivity prediction using molecular f... | 618 | |
| A generative AI framework for 3D molecular generation and data-driven molecular ... | 510 | |
| Polymer Genetic Algorithm | 452 | |
| 381 | ||
| Data augmentation of molecules and crystals. | 368 | |
| Privacy Preserving AI/ML for Drug Discovery | 366 | |
| Python SDK for interacting with the QDX API | 341 | |
| Clean chemical data quickly | 319 | |
| A comprehensive accurate assessment approach for deep learning based molecular d... | 297 | |
| A Compound classification engine | 280 | |
| This repo contains source codes for a Reaction Prediction tool namely RXNRECer | 257 | |
| A collection of tools for molecular machine learning | 238 | |
| Render SMILES into 3D video | 231 | |
| Cheminformatics toolkit for property calculation, filtering, and QSAR modeling | 191 | |
| This repository contains the implementation of the Multi-view Molecular Embeddin... | 179 | |
| Drug-target binding affinity prediction using XGBoost | 178 | |
| Cheminformatics tools for astrochemistry | 170 | |
| Explainability Library with Geometric Deep Learning for Scientific Tasks | 163 | |
| Infer the bioactivity of molecules using models trained on molecular 3D structur... | 163 | |
| Cheminformatics Tools | 157 | |
| A package to convert deep learning models into graph structures | 144 | |
| QM-based enzyme model generation and validation. | 121 | |
| Multiscale Gauss Linking Integral Library for Biomolecular 3D Topology | 119 | |
| BioCatalyzer: a rule-based tool to predict compound metabolism | 119 | |
| Lo-Hi Splitter for Modern Splits of Molecular Datasets | 118 | |
| Chemical and Pharmaceutical Autoencoder - Providing reproducible modelling for q... | 111 | |
| Attention based BiLSTM model for Olfactory Analysis | 101 | |
| Package for Molecule Generation Experience (MolGX). | 89 | |
| ReactEA: Combining Evolutionary Algorithms With Reaction Rules Towards Focused M... | 80 | |
| 🛠 Python project template generator with batteries included | 72 | |
| PBCNet: Deep learning framework for protein-ligand binding affinity prediction | 70 | |
| Offline ADME & BOILED-Egg batch tool for molecules | 60 |
