| Name | Version | Summary | date |
| aldepyde |
0.0.0a1 |
A package of chemistry and biochemical tools |
2024-12-21 07:42:52 |
| databuster |
0.1.0 |
A comprehensive chemical compound analysis platform for drug discovery research |
2024-12-17 03:21:14 |
| load-atoms |
0.3.9 |
Large Open Access Datasets for Atomistic Materials Science (LOAD-AtoMS) |
2024-12-13 14:43:23 |
| sumo |
2.3.10 |
Heavy weight plotting tools for ab initio solid-state calculations |
2024-12-13 10:56:48 |
| mol2chemfigPy3 |
1.5.11 |
python3 version of mol2chemfig |
2024-12-09 02:25:35 |
| xyz2graph |
3.3.0 |
Package for reading of .xyz files and constructing of molecular graphs from atomic coordinates. |
2024-11-25 23:35:21 |
| sage-lib |
0.1.5.26 |
A library for advanced scientific calculations and visualization |
2024-11-25 10:00:20 |
| pymatviz |
0.14.0 |
A toolkit for visualizations in materials informatics |
2024-11-21 15:55:34 |
| chic-lib |
0.1.19 |
Coarse-grainig hybrid and inorganic crystals (CHIC) |
2024-11-18 15:24:50 |
| py-hrmc-sim |
0.1.0 |
None |
2024-11-15 21:21:05 |
| chemprop |
2.1.0 |
Molecular Property Prediction with Message Passing Neural Networks |
2024-10-23 19:58:46 |
| PyMassSpec |
2.5.0 |
Python Toolkit for Mass Spectrometry |
2024-10-17 16:26:34 |
| galore |
0.9.2 |
Broadening and weighting for simulated spectra |
2024-10-07 15:16:46 |
| global-chem |
1.10.0 |
None |
2024-09-30 04:41:32 |
| NistChemPy |
1.0.2 |
A simple Python wrapper around the NIST Chemistry WebBook |
2024-09-28 22:15:28 |
| chemfunc |
1.0.10 |
Useful functions and scripts for working with small molecules. |
2024-09-19 23:15:35 |
| torch-pgn |
0.1.3 |
Proximity Graph Networks: Predicting ligand affinity with Message Passing Neural Networks |
2024-09-10 00:08:32 |
| ILThermoPy |
1.1.0 |
A simple Python wrapper around the ILThermo 2.0 database |
2024-09-06 03:26:06 |
| shakenbreak |
3.3.6 |
Package to generate and analyse distorted defect structures, in order to identify ground-state and metastable defect configurations. |
2024-08-17 15:04:02 |
| khipu-metabolomics |
2.0.2 |
Common utilities for interpreting mass spectrometry data |
2024-07-18 22:32:36 |