| Name | Version | Summary | date |
| 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 |
| pylimer-tools |
0.3.1 |
A toolkit for handling bead-spring polymers and LAMMPS output in Python |
2025-07-31 10:27:47 |
| 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 |
| 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 |
| bokehmol |
0.2.0 |
Tools for plotting molecules in Bokeh |
2025-07-14 22:34:26 |
| pepflex |
0.0.1 |
A modular framework for in silico peptide screening and evolution. |
2025-07-13 17:41:22 |
| kmcpy |
0.2.1 |
Kinetic Monte Carlo Simulation using Python (kMCpy) |
2025-07-10 18:13:29 |
| acepython |
0.0.21 |
Python wrapper for the FORTRAN ACE code. |
2025-07-09 20:34:23 |
| chemgraphagent |
0.1.1 |
A computational chemistry agent for molecular simulation tasks. |
2025-07-09 03:01:24 |
| promptsmiles |
1.7 |
A conveniant package to manipulate SMILES strings for iterative prompting with chemical language models. |
2025-03-20 13:35:55 |
| PyMolinfo |
1.7.3 |
PyMolinfo provides comprehensive molecular information and analysis. |
2025-02-22 22:37:14 |
| rgmol |
0.1.1.5 |
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. |
2025-02-18 12:59:07 |