| Name | Version | Summary | date |
| 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 |
| molgraph |
0.7.11 |
Graph Neural Networks for Molecular Machine Learning |
2024-11-29 17:13:27 |
| thales-remote |
1.2.6 |
Library to control Zahner Zennium potentiostats |
2024-11-26 06:05:31 |
| MDAnalysis |
2.8.0 |
An object-oriented toolkit to analyze molecular dynamics trajectories. |
2024-11-22 21:18:24 |
| asesurfacefinder |
1.0.2 |
Machine learned location of chemical adsorbates on high-symmetry surface sites. |
2024-11-21 14:42:12 |
| chemiscope |
0.8.3 |
Helpers to work with the chemiscope interactive structure/property explorer for materials and molecules |
2024-11-13 15:32:57 |
| mendeleev |
0.19.0 |
Pythonic periodic table of elements |
2024-11-06 19:00:22 |
| mol-ga |
0.2.1 |
Simple genetic algorithms for 2D molecular design. |
2024-11-03 16:06:04 |
| phcal |
0.1.0 |
pH calculation based on MBE, CBE and PBE |
2024-11-03 12:38:55 |
| taurex-ggchem |
1.0.5 |
Taurex Python wrapper for the FORTRAN GGChem code. |
2024-11-02 22:41:11 |
| PyMolinfo |
1.7.0 |
PyMolinfo provides comprehensive molecular information and analysis. |
2024-10-31 02:01:59 |
| gradio-msaplot |
0.0.1 |
MSAplot is customizable panels for plotting MSA, seqlogo, annotation, and consensus histograms. |
2024-10-16 10:32:10 |
| schemist |
0.0.1 |
Organizing and processing tables of chemical structures. |
2024-10-12 17:37:09 |
| conformer-qc |
0.1.3 |
Molecular geometry library |
2024-09-30 22:41:15 |