| Name | Version | Summary | date |
| xraylabtool |
0.1.8 |
High-Performance X-ray Optical Properties Calculator with CLI - Python package and command-line tool for calculating X-ray optical properties of materials based on chemical formulas and densities |
2025-08-24 00:07:23 |
| pybacting |
0.2.15 |
A python wrapper around Bacting |
2025-08-23 10:35:02 |
| gracklepy |
1.2 |
A wrapper for the Grackle chemistry library |
2025-08-22 19:06:56 |
| rmnpy |
0.2.0 |
Python bindings for OCTypes, SITypes, and RMNLib C libraries for scientific computing with units and dimensional analysis |
2025-08-22 17:48:22 |
| mlconfgen |
0.2.2 |
Shape-constrained molecule generation via Equivariant Diffusion and GCN |
2025-08-21 08:51:28 |
| shepherd-score |
1.1.0 |
3D scoring functions used for evaluation of ShEPhERD |
2025-08-20 22:10:20 |
| datalab-server |
0.6.2 |
datalab is a research data management platform for materials science and chemistry. |
2025-08-20 19:34:37 |
| pylimer-tools |
0.3.4 |
A toolkit for handling bead-spring polymers and LAMMPS output in Python |
2025-08-18 07:09:15 |
| ederiv2 |
0.1.2 |
A molecular graph generation and analysis toolkit using Graph Neural Networks |
2025-08-13 20:57:20 |
| pybaselines |
1.2.1 |
A library of algorithms for the baseline correction of experimental data. |
2025-08-10 20:39:58 |
| periodic-table-cli |
2.1.2 |
An interactive Periodic Table of Elements app for the console! |
2025-08-09 19:48:41 |
| spectrumlab |
0.1.2 |
A pioneering unified platform designed to systematize and accelerate deep learning research in spectroscopy. |
2025-08-07 12:50:50 |
| biolexica |
0.1.0 |
Generate and apply coherent biomedical lexical indices for NER and NEN |
2025-08-06 11:35:21 |
| HSPiPy |
0.3.2 |
Hansen Solubility Parameters in Python |
2025-08-06 08:51:18 |
| moml-ca |
0.1.1 |
Molecular Machine Learning for Chemical Applications - A comprehensive Python package for molecular representation learning and property prediction using Graph Neural Networks |
2025-08-06 00:51:41 |
| hbat |
2.2.14 |
Hydrogen Bond Analysis Tool for PDB structures |
2025-08-03 23:07:32 |
| molr |
0.0.3 |
Molecular Realm for Spatial Indexed Structures - Fast spatial operations for molecular data |
2025-08-03 05:12:32 |
| prolif-lite |
2.1.3 |
Interaction Fingerprints for protein-ligand docking analysis (MDAnalysis-free version) |
2025-08-02 16:02:11 |
| zacrostools |
2.5 |
A collection of tools for the preparation of input files for ZACROS |
2025-07-30 07:14:35 |
| psdi-data-conversion |
0.3.1 |
Chemistry file format conversion service, provided by PSDI |
2025-07-29 15:39:34 |