| Name | Version | Summary | date |
| 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 |
| aqme |
1.5.2 |
Automated Quantum Mechanical Environments |
2023-10-30 10:52:21 |
| 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 |
| comp-chem-utils |
0.0.1 |
Utilities for computational catalysis. |
2023-06-22 22:03:19 |
| 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 |