36 dependents
| Package | Description | Downloads/month |
|---|---|---|
| A comprehensive Python toolbox for physical chemistry, cheminformatics and AI ap... | 4K | |
| PyHRMS: A fast, versatile, and comprehensive high resultion mass spectrum (HRMS)... | 3K | |
| Automation framework for DL_MONTE and DL_POLY molecular simulations | 2K | |
| Calculates compound deuteration from ToF-MS data. | 2K | |
| Spectral denoising and denoising search | 1K | |
| Python library for large-scale targeted metabolomics. | 1K | |
| 3DMolMS: prediction of tandem mass spectra from 3D molecular conformations | 1K | |
| Volatile partitioning between planetary reservoirs with solubility, non-ideality... | 1K | |
| Exoplanet spectral synthesis tool for retrievals | 988 | |
| Chemical drawing with Python | 861 | |
| A Python package for transport and diffusion calculations in cylindrical flow re... | 704 | |
| Implementation of COBRA-k | 695 | |
| A Python package for finding molecular formulae candidates which fit some given... | 682 | |
| Hypersonic Aerodynamic Optics Tools | 674 | |
| Pipetting planner for efficient combinatorial mixing of solutions. | 669 | |
| Interactive widgets to construct data analysis notebooks for Mascope | 565 | |
| A package for predicting chemical formulas from tandem mass spectra | 532 | |
| 428 | ||
| Algorithms for deriving gas emissions flux from mobile atmospheric measurements | 401 | |
| Lightweight utility functions for JAX arrays, batching, and pytrees | 386 | |
| Growth Balance Analysis for Python | 314 | |
| Towards automating Kendrick mass plots | 286 | |
| Functions to determine polymer groups within datasets using kendrick mass defect... | 284 | |
| Python tools for MCNP | 256 | |
| spatialMETA: a deep learning framework for spatial multiomics | 251 | |
| Install all packages by cgohlke | 227 | |
| Simple simulator for black box process models. | 219 | |
| New Python implementation of the Integrated Probabilistic Annotation (IPA) - A B... | 202 | |
| A project designed to ease the analysis and reporting of complex chromatography ... | 191 | |
| Automated targeted LC-MS feature extraction tool. Converts chemical formulas to ... | 184 | |
| GGM Lipid Classifier for lipid class prediction of features from untargeted lipi... | 145 | |
| Molecular Spectrometry Adduct Calculator: Calculates m/z of potential adducts gi... | 135 | |
| Fast Disequilibrium chemistry | 118 | |
| DeepHalo: A deep learning-integrated workflow for high-throughput discovery of h... | 103 | |
| Photon cross-section and material analysis tools | 73 | |
| Utilities for handling chemical formulas and mass spec MS2 fragments | 67 |
