| Name | Version | Summary | date |
| molgraph |
0.10.0 |
Graph Neural Networks for Molecular Machine Learning |
2025-08-30 14:28:36 |
| qubodock |
0.1.1 |
QUBO docking tools (build J, solve, align, rmsd, apply R,t). |
2025-08-16 14:37:04 |
| SMACT |
3.0.2 |
Semiconducting Materials by Analogy and Chemical Theory |
2025-01-13 18:46:51 |
| MDAnalysis |
2.8.0 |
An object-oriented toolkit to analyze molecular dynamics trajectories. |
2024-11-22 21:18:24 |
| solvation-analysis |
0.4.1 |
A toolkit to analyze solvation structure in molecular dynamics trajectories. |
2024-07-18 23:08:00 |
| mdacli |
0.1.32 |
A command line client for MDAnalysis Analysis classes. |
2024-07-09 11:50:30 |