20 dependents
| Package | Description | Downloads/month |
|---|---|---|
| A collection of molecular optimisers and property calculators for use with stk. | 4K | |
| A molecular modeller and file parser. | 4K | |
| NMR utilities | 3K | |
| End-to-end Reaction-Path Modeling from PDB Structures Using Machine-Learning Int... | 2K | |
| Python suite for optimization of stationary points on ground- and excited states... | 2K | |
| pythonknot for knot theory calculation | 2K | |
| mlmm - ML/MM toolkit for enzyme reaction analysis | 1K | |
| Tools to analyze Dip-C (or other 3C/Hi-C) data | 829 | |
| Computational chemistry general purpose transition state builder and ensemble op... | 749 | |
| Comprehensive software for neuronavigated brain stimulation | 586 | |
| Python script that receives a molecular dynamics or Monte Carlo trajectory and p... | 529 | |
| A generative AI framework for 3D molecular generation and data-driven molecular ... | 510 | |
| Package for MOF synthesizability evaluation. | 510 | |
| Moment Invariants Local Atomic Descriptor | 379 | |
| A tool for calculating distortion parameters in coordination complexes. | 368 | |
| Stochastic Conformation Analysis at semi empirical level with ab initio refineme... | 338 | |
| Automated reaction pathway search for gas-phase molecules | 333 | |
| A package containing similarity measures for life science purposes. The package ... | 236 | |
| Package for MOF synthesizability evaluation. | 101 | |
| Tools for studying long ranged —allosteric— effects in elastic networks (e.g. of... | 67 |
