| Name | Version | Summary | date |
| molalchemy |
0.0.4 |
Extensions for SQLAlchemy to work with chemical cartridges |
2025-10-25 22:49:33 |
| IsoSpecPy |
2.3.0 |
IsoSpecPy is a Python library for computing isotopic distributions of molecules. |
2025-10-25 17:02:31 |
| psdi-data-conversion |
0.3.11 |
Chemistry file format conversion service, provided by PSDI |
2025-10-22 08:46:51 |
| NeuraPython |
2.0.5 |
NeuraPython is a unified framework combining AI, Machine Learning, Data Science, Web Development, Scientific Computation, and Utility tools. |
2025-10-22 01:52:13 |
| ips-api-client |
0.1.0 |
Async Python client for IPS Controllers pool monitoring system |
2025-10-21 23:27:41 |
| denario |
0.1.24 |
Modular Automation of Scientific Research with Multi-Agent Systems |
2025-10-21 00:06:49 |
| qflux |
0.0.4 |
qflux is a package for running quantum dynamics calculations on quantum devices. |
2025-10-20 01:13:10 |
| chemicals |
1.4.0 |
Chemical properties component of Chemical Engineering Design Library (ChEDL) |
2025-10-19 17:16:18 |
| MDAnalysis |
2.10.0 |
An object-oriented toolkit to analyze molecular dynamics trajectories. |
2025-10-17 23:58:06 |
| modchemlib |
0.0.8 |
Library for registration chemistry experiment |
2025-10-12 18:37:24 |
| shepherd-score |
1.1.4 |
3D scoring functions used for evaluation of ShEPhERD |
2025-10-12 18:09:27 |
| find-mfs |
0.1.0 |
A Python package implementing Bocker & Liptak's algorithm for finding molecular formulae from a given mass, as well as Kind and Fiehn's heuristics |
2025-10-08 08:33:40 |
| HSPiPy |
1.1.0 |
Hansen Solubility Parameters in Python |
2025-09-14 15:49:53 |
| xraylabtool |
0.2.2 |
Ultra-fast Python package for X-ray optical properties calculation with CXRO/NIST data, CLI tools, and synchrotron applications |
2025-09-12 14:47:58 |
| ederiv2 |
0.1.4 |
A molecular graph generation and analysis toolkit using Graph Neural Networks |
2025-09-11 04:58:09 |
| PubChemPy |
1.0.5 |
A simple Python wrapper around the PubChem PUG REST API. |
2025-09-08 20:53:01 |
| periodic-table-cli |
2.1.3 |
An interactive Periodic Table of Elements app for the console! |
2025-09-07 02:10:08 |
| pylimer-tools |
0.3.9 |
A toolkit for handling bead-spring polymers and LAMMPS output in Python |
2025-09-01 21:21:53 |
| compspace |
0.0.3 |
A matplotlib-based plotting library for visualizing composition spaces. |
2025-09-01 06:44:45 |
| scikit-fingerprints |
1.17.0 |
Library for effective molecular fingerprints calculation |
2025-08-31 12:44:30 |