66 dependents
| Package | Description | Downloads/month |
|---|---|---|
| Be a master builder of databases of material properties. Avoid the Kragle. | 888K | |
| The electronic structure package for quantum computers. | 167K | |
| Automatic generation of crystal structure descriptions. | 137K | |
| Python library for processing (tandem) mass spectrometry data and for computing ... | 47K | |
| Single-cell perturbation analysis | 7K | |
| AI Agents for drug discovery, drug development, and other pharmaceutical R&D. | 6K | |
| A comprehensive Python toolbox for physical chemistry, cheminformatics and AI ap... | 4K | |
| A Python 3 package to estimate the thermodynamic properties and HKF parameters o... | 3K | |
| Lightweight, object-oriented backend bioinformatics package which simplifies int... | 2K | |
| Build and visualize complex crystalline nanoparticle architectures, including mo... | 2K | |
| A validation library for human olfactory psychophysics research. | 2K | |
| De novo peptide sequencing with InstaNovo: Accurate, database-free peptide ident... | 2K | |
| pytoda - PaccMann PyTorch Dataset Classes. Read the docs: https://paccmann.githu... | 1K | |
| Spectral denoising and denoising search | 1K | |
| Python package for biodatafuse project. | 1K | |
| CPIExtract is a software package to collect and harmonize small molecule and pro... | 1K | |
| Tool to analyze multiple GCMS qualitative tables | 1K | |
| Agentic framework for computational chemistry and materials science workflows | 1K | |
| Python test package. | 972 | |
| Open Accelerated Discovery Toolkit | 945 | |
| Module for integrated materials simulations. | 942 | |
| Automated construction of enzyme-constrained models using ECMpy workflow. | 882 | |
| A Python package to extract chemical, biochemical, and bioactivity data from pub... | 841 | |
| MicrobeRX | 807 | |
| A collection of docking tools | 595 | |
| Drug metabolism and toxicity prediction. | 566 | |
| The package find the best chromatography based on properties of the mixture | 513 | |
| A Python library designed to swiftly and effortlessly obtain the UNIFAC-like gro... | 498 | |
| Basic Chemistry Toolkit | 486 | |
| Convert MSP files into a database | 409 | |
| A fragment-based molecular assembly toolkit | 402 | |
| A deep learning library for drug response prediction | 369 | |
| A centralised set of tools for doing assembly theory calculations | 323 | |
| A python machine learning module for for accelerating the discovery and synthesi... | 313 | |
| MCP for Rowan https://rowansci.com/ | 291 | |
| A Manim-based library for chemistry and biochemistry animations | 284 | |
| Your package description | 263 | |
| Automating HPLC data analysis in Python | 258 | |
| PEPPER is a package developed by the Fenner Labs for analyzing and modeling pers... | 218 | |
| a python package for the determination of optimal internal coordinate systems fo... | 193 | |
| Quantum-ready molecular toolkit. An open-source Python library that pulls PubChe... | 192 | |
| Cheminformatics toolkit for property calculation, filtering, and QSAR modeling | 191 | |
| A python package for the paper: MolGen-Transformer: A molecule language model fo... | 185 | |
| Simulation of methematical models of signaling pathways of GPCRs | 184 | |
| Browse and View Metabolomic datasets | 172 | |
| A python module for extracting synthesis conditions of metal-organic frameworks ... | 168 | |
| A Python framework for the rapid modeling of glycans | 160 | |
| Python package generating chemfig code for lewis structure. Based on mol2chemfig... | 143 | |
| Infrared Spectrum Simulator using Streamlit, Psi4 and ORCA | 140 | |
| Unsupervised Substructure Discovery using Topic Modelling with Automated Annotat... | 121 |
