| Name | Version | Summary | date |
| 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 |
| fplore |
0.6.1 |
FPLO run evaluation |
2025-02-12 10:12:01 |
| openfermion |
1.7.0 |
The electronic structure package for quantum computers. |
2025-02-11 23:40:24 |
| taurex-ggchem |
1.0.7 |
Taurex Python wrapper for the FORTRAN GGChem code. |
2025-02-07 18:34:19 |
| scikit-fingerprints |
1.13.0 |
Library for effective molecular fingerprints calculation |
2025-01-31 15:12:11 |
| mendeleev |
0.20.1 |
Pythonic periodic table of elements |
2025-01-01 19:40:23 |
| zacrostools |
2.2 |
A collection of tools for the preparation of input files for ZACROS |
2024-12-20 11:00:37 |
| thermo |
0.4.1 |
Chemical properties component of Chemical Engineering Design Library (ChEDL) |
2024-12-09 01:50:35 |
| chemicals |
1.3.2 |
Chemical properties component of Chemical Engineering Design Library (ChEDL) |
2024-12-08 19:29:13 |
| smilestats |
0.1.0 |
A package to calculate molecule statistics by their smile encoding. |
2024-12-08 12:22:36 |
| aquasol |
1.6.1 |
Thermodynamic and physico-chemical properties for water and aqueous solutions |
2024-12-04 15:08:13 |
| zahner-analysis |
1.1.5 |
Python package for the analysis of electrochemical impedance spectra. |
2024-12-04 08:09:46 |
| ebcc |
1.6.0 |
Coupled cluster calculations on electron-boson systems |
2024-12-03 22:32:10 |
| thales-remote |
1.2.6 |
Library to control Zahner Zennium potentiostats |
2024-11-26 06:05:31 |