| Name | Version | Summary | date |
| NistChemPy |
1.0.1 |
A simple Python wrapper around the NIST Chemistry WebBook |
2024-09-28 12:06:29 |
| chemfunc |
1.0.10 |
Useful functions and scripts for working with small molecules. |
2024-09-19 23:15:35 |
| load-atoms |
0.3.1 |
Large Open Access Datasets for Atomistic Materials Science (LOAD-AtoMS) |
2024-09-16 14:12:33 |
| 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 |
| pymatviz |
0.11.0 |
A toolkit for visualizations in materials informatics |
2024-09-01 05:39:04 |
| 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 |
| navicat-mikimo |
1.0.1 |
microkinetic modeling code for homogeneous catalytic reactions |
2024-07-12 09:18:57 |
| codechembook |
0.1.1 |
Companion package to 'Coding for Chemists' containing helpful functions for common tasks. |
2024-07-11 13:49:27 |
| aimDIAS |
1.1.0 |
SUPER FAST D/I analysis with aimnet2 |
2024-07-09 22:44:33 |
| modelisation |
1.0 |
Modéliser des points expérimentaux |
2024-07-05 07:25:03 |
| chemprop |
2.0.3 |
Molecular Property Prediction with Message Passing Neural Networks |
2024-06-28 22:08:09 |
| chemistry-tools |
1.1.1 |
Python tools for analysis of chemical compounds. |
2024-06-28 12:53:36 |
| 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 |
| AaronTools |
1.0 |
Tools for measuring and manipulating molecular structures |
2024-06-23 01:16:48 |
| ChemistryPaperParser |
0.1.1 |
Parsing HTML chemistry papers from certain publishers into plain text |
2024-06-15 23:25:08 |
| molharbor |
0.1.0 |
unofficial python wrapper for MolPort API |
2024-06-10 19:30:38 |
| chemicalspace |
0.1.1 |
An Object-oriented Representation for Chemical Spaces |
2024-06-03 15:04:46 |