| Name | Version | Summary | date |
| chem-analysis |
0.0.7 |
Analyzing experimental chemistry data |
2024-09-30 19:27:36 |
| ChemTraYzer |
3.0.0b3 |
Reaction models from molecular dynamics simulations. |
2024-09-19 14:40:53 |
| atomdriver-qc |
0.1.3 |
An standardized interface to QM Codes |
2024-09-18 18:07:06 |
| fragment-qc |
0.4.3 |
A Fragmentation Framework |
2024-09-16 14:55:16 |
| cyc-pep-perm |
0.1.2 |
Python package to predict membrane permeability of cyclic peptides. |
2024-09-06 16:02:22 |
| mkite-conformer |
24.9.5 |
plugin to deal with conformer generation in mkite |
2024-09-05 17:52:49 |
| Molinfo |
1.5.3 |
Molinfo provides comprehensive molecular information and analysis. |
2024-08-25 20:45:39 |
| MolVizr3D |
1.0.0 |
MolVizr3D: Molecular Visualizer in 3D. |
2024-08-08 04:28:08 |
| solvation-analysis |
0.4.1 |
A toolkit to analyze solvation structure in molecular dynamics trajectories. |
2024-07-18 23:08:00 |
| xyz-parse |
0.1.4 |
Simple parser for the XYZ file format |
2024-07-18 14:36:53 |
| ellipticbn |
2.1.2 |
Automatically measure the ellipticity of cucurbituril macrocycles! |
2024-07-16 21:59:45 |
| pharmacokinetics |
0.1 |
Python tools for pharmacokinetic calculations. |
2024-07-16 15:36:27 |
| Plotium |
1.2.0 |
Python Library to plot and visualize chemical trends |
2024-07-06 19:43:11 |
| moldrug |
3.7.3 |
moldrug is a python package for drug-oriented optimization on the chemical space. |
2024-07-05 15:28:13 |
| transrot |
0.0.1 |
Lightweight Python package to calculate translational vector and rotational matrix between two sets of 3D coordinates |
2024-06-25 09:34:56 |
| xtal2txt |
0.1.0 |
Package to encode and decode crystal structures into text representations |
2024-06-09 10:58:16 |
| SMILES-RNN |
2.0.1 |
A scoring, benchmarking and evaluation framework for goal directed generative models |
2024-06-05 15:31:11 |
| MASSIVEChem |
6.0 |
MASSIVEChem is a pip-installable package for analytical chemistry. It simulates molecule mass spectra and graphically displays them. It includes tools like a functional group finder and unsaturation calculator to aid chemical analysis. |
2024-05-29 18:16:59 |
| acepython |
0.0.17 |
Python wrapper for the FORTRAN ACE code. |
2024-05-24 09:24:53 |
| zahner-potentiostat |
1.1.1 |
Library to control Zahner Potentiostats. |
2024-05-24 05:49:50 |