| Name | Version | Summary | date |
| molcomplib |
1.1.2 |
A library for the projection of chemical compounds onto 2D space, mostly for visualization purposes. |
2024-06-25 08:17:11 |
| Cantera |
3.0.1 |
Cantera is an open-source suite of tools for problems involving chemical kinetics, thermodynamics, and transport processes. |
2024-06-23 17:46:28 |
| ivers |
0.1.13 |
Python package to stratify split datasets based on endpoint distributions, also 2 different temporal splits. Chemprop compatible. |
2024-06-23 17:35:51 |
| AaronTools |
1.0 |
Tools for measuring and manipulating molecular structures |
2024-06-23 01:16:48 |
| pymatviz |
0.9.0 |
A toolkit for visualizations in materials informatics |
2024-06-22 00:54:42 |
| torch-pgn |
0.1.2 |
Proximity Graph Networks: Predicting ligand affinity with Message Passing Neural Networks |
2024-06-21 22:12:21 |
| chemfunc |
1.0.8 |
Chem Func |
2024-06-21 16:54:47 |
| ChemistryPaperParser |
0.1.1 |
Parsing HTML chemistry papers from certain publishers into plain text |
2024-06-15 23:25:08 |
| chemprop |
2.0.2 |
Molecular Property Prediction with Message Passing Neural Networks |
2024-06-14 22:03:58 |
| codechembook |
0.1.0 |
Companion package to 'Coding for Chemists' containing helpful functions for common tasks. |
2024-06-12 00:21:46 |
| molharbor |
0.1.0 |
unofficial python wrapper for MolPort API |
2024-06-10 19:30:38 |
| shakenbreak |
3.3.5 |
Package to generate and analyse distorted defect structures, in order to identify ground-state and metastable defect configurations. |
2024-06-06 14:44:46 |
| chemicalspace |
0.1.1 |
An Object-oriented Representation for Chemical Spaces |
2024-06-03 15:04:46 |
| khipu-metabolomics |
2.0.1 |
Common utilities for interpreting mass spectrometry data |
2024-05-29 21:24:32 |
| Project-ppchem-tools-kit |
1.1.0 |
Basic Chemistry Toolkit |
2024-05-27 09:23:43 |
| pyqn |
1.4.1 |
A package for managing physical units and quantities |
2024-05-19 18:17:42 |
| amethyst-rdkit |
1.0 |
An analogue generator. |
2024-05-18 17:17:45 |
| chic-lib |
0.1.16 |
Coarse-grainig hybrid and inorganic crystals (CHIC) |
2024-05-10 18:00:49 |
| global-chem |
1.9.4 |
None |
2024-05-09 20:17:23 |
| chemdataextractor2 |
2.3.2 |
A toolkit for extracting chemical information from the scientific literature. |
2024-05-06 15:40:16 |