79 dependents
| Package | Description | Downloads/month |
|---|---|---|
| EvolutionaryScale open model repository | 21K | |
| Some useful RDKit functions | 20K | |
| A generalized computational framework for biomolecular modeling. | 17K | |
| Toward High-Accuracy Open-Source Biomolecular Structure Prediction. | 13K | |
| bioat, a python package & command line toolkit for Bioinformatics and data scien... | 7K | |
| GPU-accelerated virtual screening CLI — powered by Kaggle GPUs | 5K | |
| A comprehensive Python toolbox for physical chemistry, cheminformatics and AI ap... | 4K | |
| 📦 Diffraction data analysis library | 4K | |
| A python package for parsing, modifying, and analysis of molecular structure fil... | 3K | |
| Pipeline allows massive screening using alphafold | 3K | |
| 3K | ||
| Atomic Environment for Global OptimizatioN | 3K | |
| Build and visualize complex crystalline nanoparticle architectures, including mo... | 2K | |
| A tool for analyzing RAS protein structures | 2K | |
| NVIDIA Digital Biology examples for optimized inference and training at scale | 2K | |
| some methods to deal with some manipulation of computational chemistry, mostly a... | 1K | |
| A research-focused modular generative modeling library built on JAX/Flax NNX | 1K | |
| Pose butcher segments a ligand into categories | 1K | |
| 3D scoring functions used for evaluation of ShEPhERD | 1K | |
| Rapid Conformer Ensemble with RDKit for Transition States | 1K | |
| DELFIN is a modular computational chemistry platform that automates end-to-end m... | 1K | |
| ProDock | 1K | |
| AFusion: AlphaFold 3 GUI & Toolkit with Visualization | 994 | |
| Open Accelerated Discovery Toolkit | 945 | |
| MCP server for gget bioinformatics library | 859 | |
| GlyContact: a Python package for retrieving, processing, and analyzing 3D glycan... | 854 | |
| Auto-QChem is an automated workflow for the generation and storage of DFT calcul... | 787 | |
| PoreAnalyser package based on HOLE and MDAnalysis | 695 | |
| Github repo for the the CH-200 Practical Programming in Chemistry project | 637 | |
| A collection of docking tools | 595 | |
| Molecular simulation tool made for ICL materials students | 594 | |
| 590 | ||
| Command line interface for the deepmirror public API | 559 | |
| Biobridge is a Python library for simulating biological processes and systems al... | 432 | |
| MCP server for FutureHouse platform integration | 420 | |
| Package for parsing, writing, and modifying molecular structure files | 411 | |
| A Numpy-based PDB structure manipulation package | 409 | |
| 🧱 Reusable utility classes and functions shared across EasyScience modules | 405 | |
| Python tools for protein design | 394 | |
| OneScience是基于先进的深度学习框架打造的科学计算工具包，旨在通过一系列高度集成的组件加速科学研究和技术开发进程。 | 388 | |
| Methods for the parallel and distributed analysis and mining of the Protein Data... | 384 | |
| Generate Simple Pharmacophore Models with RDKit | 325 | |
| A repo to calculate the electronic structures of electrolyte molecules. | 313 | |
| A comprehensive accurate assessment approach for deep learning based molecular d... | 297 | |
| MCP server for Edison Scientific platform integration (former FutureHouse) | 282 | |
| Super-fast Distortion Interaction analysis( or Activation strain analysis ) with... | 258 | |
| Streamlit app to explore chemical clustering! | 257 | |
| Equivariant Flow Matching for Molecular Conformer Generation | 253 | |
| Alphafold Protein model viewer | 249 | |
| Electron Density Neural Network for chemistry | 238 |
