741 dependents
| Package | Description | Downloads/month |
|---|---|---|
| A set of python tools to deal with PDB chemical components definitions for small... | 198K | |
| Therapeutics Commons (TDC): Multimodal Foundation for Therapeutic Science | 127K | |
| Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Sci... | 119K | |
| ChEMBL Structure Pipeline | 89K | |
| Community-Maintained Version of mordred | 76K | |
| 74K | ||
| Descriptor creation, storage and molecular file indexing | 65K | |
| Boltz | 63K | |
| Python SDK and CLI for the Pending AI API | 61K | |
| Molecular Processing Made Easy. | 60K | |
| Message Passing Neural Networks for Molecule Property Prediction | 55K | |
| A Python toolbox to work with molecular similarity | 49K | |
| Python library for processing (tandem) mass spectrometry data and for computing ... | 47K | |
| Plausibility checks for generated molecule poses. | 36K | |
| Package for Retrosynthetic Planning | 32K | |
| Molecular bloom filter tool | 31K | |
| Implementation of Alphafold 3 from Google Deepmind in Pytorch | 28K | |
| MoleculeKit: Your favorite molecule manipulation kit | 28K | |
| Workbench: An easy to use Python API for creating and deploying AWS SageMaker Mo... | 22K | |
| 3D molecular fingerprints | 21K | |
| Scikit-learn compatible library for molecular fingerprints and chemoinformatics | 20K | |
| Some useful RDKit functions | 20K | |
| Counterfactual generation with STONED SELFIES | 19K | |
| Synthesis generative model | 18K | |
| A generalized computational framework for biomolecular modeling. | 17K | |
| Create atomistic structures with ASE, rdkit and packmol | 16K | |
| Adds or removes hydrogen atoms to achieve the appropriate molecular protonation ... | 15K | |
| MoleditPy -- A cross-platform, simple, and intuitive molecular editor built in P... | 15K | |
| Interactive molecule viewer for 2D structures | 15K | |
| Toward High-Accuracy Open-Source Biomolecular Structure Prediction. | 13K | |
| A Deep Learning Python Toolkit for Healthcare Applications. | 12K | |
| Schema for the Open Reaction Database | 12K | |
| MoleditPy -- A cross-platform, simple, and intuitive molecular editor built in P... | 11K | |
| Molecular filtering for drug discovery. | 11K | |
| Training and prediction scripts for Chemprop models trained on ADMET datasets | 11K | |
| Simple package for fast molecular similarity searches | 11K | |
| an automatic reaction network generator for reactive molecular dynamics simulati... | 10K | |
| A tool for retrosynthetic planning | 9K | |
| molfeat - the hub for all your molecular featurizers | 9K | |
| Utilities for working with datasets of chemical reactions, reaction templates an... | 9K | |
| Hierarchical Evaluation of Drug GEnerators tHrOugh riGorous filtration | 8K | |
| A Python library which allows construction and manipulation of complex molecules... | 7K | |
| A Python utility for wrapping Rosetta command line tools. | 7K | |
| Infrastructure of AlphaX ecosystem | 7K | |
| A tool to find homologous interactions and speed up AlphaFold-based structural m... | 7K | |
| Chai Discovery tools for AI + protein research. | 6K | |
| Protein design | 6K | |
| Integration of rdkit functionality into sklearn pipelines. | 6K | |
| GPU-accelerated virtual screening CLI — powered by Kaggle GPUs | 5K | |
| Create or modify Rosetta params files (topology files) from scratch, RDKit mols ... | 5K |
