| Name | Version | Summary | date |
| glycorender |
0.2.2 |
A bespoke SVG to PDF/PNG renderer for the GlycoDraw platform |
2025-11-06 12:25:38 |
| IsoSpecPy |
2.3.2 |
IsoSpecPy is a Python library for computing isotopic distributions of molecules. |
2025-11-05 13:40:54 |
| rgmol |
0.1.4.2 |
Visualization and computation of various chemical properties from DFT softwares. Its main purpose is to compute and visualize the condensed and non-condensed linear response function from CDFT. |
2025-11-05 10:33:28 |
| zacrostools |
2.10 |
A collection of tools for the preparation of input files for ZACROS |
2025-11-03 15:34:24 |
| crystalyse |
1.0.1 |
Crystalyse v1.0 - Intelligent Scientific AI Agent for Inorganic Materials Design |
2025-11-01 21:36:20 |
| crystalyse-ai |
1.0.15 |
DEPRECATED - Use 'crystalyse' package instead. This package is no longer maintained. |
2025-11-01 21:23:55 |
| NeuraPython |
2.1.1 |
NeuraPython is a unified framework combining AI, Machine Learning, Data Science, Web Development, Scientific Computation, and Utility tools. |
2025-10-29 02:25:24 |
| find-mfs |
0.2.1 |
A Python package for finding molecular formula candidates from a mass and error window |
2025-10-27 19:07:19 |
| thermo |
0.6.0 |
Chemical properties component of Chemical Engineering Design Library (ChEDL) |
2025-10-26 19:14:55 |
| chemicals |
1.5.0 |
Chemical properties component of Chemical Engineering Design Library (ChEDL) |
2025-10-26 18:14:38 |
| molalchemy |
0.0.4 |
Extensions for SQLAlchemy to work with chemical cartridges |
2025-10-25 22:49:33 |
| psdi-data-conversion |
0.3.11 |
Chemistry file format conversion service, provided by PSDI |
2025-10-22 08:46:51 |
| 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 |
| 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 |
| 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 |