| Name | Version | Summary | date |
| scikit-fingerprints |
1.17.0 |
Library for effective molecular fingerprints calculation |
2025-08-31 12:44:30 |
| 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 |
| datalab-server |
0.6.2 |
datalab is a research data management platform for materials science and chemistry. |
2025-08-20 19:34:37 |
| pybaselines |
1.2.1 |
A library of algorithms for the baseline correction of experimental data. |
2025-08-10 20:39:58 |
| 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 |
| 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 |
2.2.15 |
Hydrogen Bond Analysis Tool for PDB structures |
2025-08-05 07:17:57 |
| 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 |
| energydiagram |
1.0.0 |
A tool for plotting Energy Diagrams using Matplotlib. |
2025-07-25 13:51:15 |
| crystalyse-ai |
1.0.14 |
CrystaLyse.AI - Autonomous AI agents for accelerated inorganic materials design through natural language interfaces |
2025-07-24 15:37:54 |
| coarsify |
1.0.3 |
A Python tool for coarse-graining molecular structures |
2025-07-23 21:14:02 |
| pyCalor |
1.0.7 |
A Python module for performing thermodynamic calculations used in teaching ME40 at the University of California, Berkeley. |
2025-07-23 20:51:23 |
| mvs-story-generator |
0.0.1 |
A Python library for generating MolViewSpec JSON (MVSJ) files for molecular visualizations |
2025-07-20 15:22:56 |
| atomlib |
0.4 |
A modern, extensible library for creating atomic structures |
2025-07-19 17:39:44 |