| Name | Version | Summary | date |
| AtomPacker |
0.3.0 |
A python package for packing nanoclusters into supramolecular cages |
2024-07-31 19:54:43 |
| firecode |
1.0.0 |
Computational chemistry general purpose ensemble optimizer and transition state builder |
2024-07-05 23:30:46 |
| comp-chem-utils |
0.0.3 |
Utilities for computational chemistry. |
2024-06-03 18:24:37 |
| tscode |
0.4.16 |
Computational chemistry general purpose transition state builder and ensemble optimizer |
2024-04-02 17:44:21 |
| adaptive-sampling |
3.0.1 |
Sampling algorithms for molecular transitions |
2024-02-01 11:51:37 |
| MCPoly |
0.6.1 |
Useful tools for Computational Chemistry for polymers |
2023-10-11 16:01:17 |
| smilesfeaturizer |
0.1.3 |
A Python package that automatically generates derived variables from a column with SMILES (Simplified Molecular-Input Line-Entry System). |
2023-10-11 09:34:00 |
| runnerase |
0.3.3 |
An Interface between the Runner Neural Network Energy Representation (RuNNer) and the Atomic Simulation Environment (ASE). |
2023-04-28 13:15:52 |