| Name | Version | Summary | date |
| chemfunc |
1.0.12 |
Useful functions and scripts for working with small molecules. |
2025-09-12 16:25:52 |
| rhodent |
1.1 |
Analyzing hot-carrier distributions from TD-DFT simulations |
2025-09-10 10:39:50 |
| ChemInformant |
2.4.2 |
A robust and high-throughput Python client for the PubChem API, designed for automated data retrieval and analysis |
2025-09-10 06:25:23 |
| rdfreader |
1.0.3 |
Read the full contents of CTAB .rdf files in python. Captures RXN and MOL record using RDKit and reads additional data fields (including solvents/catalysts/agents). |
2025-09-06 14:18:13 |
| popcornn |
0.1.0 |
Path Optimization with a Continuous Representation Neural Network (popcornn) optimizes molecular reaction paths along analytic and MLIP potentials. |
2025-09-05 23:41:53 |
| chempy |
0.10.0 |
ChemPy is a Python package useful for solving problems in chemistry. |
2025-09-05 07:34:14 |
| rxnextract |
1.2.5 |
Professional chemistry reaction extraction using fine-tuned LLMs |
2025-09-04 21:39:42 |
| sage-lib |
0.1.6.20 |
A library for advanced scientific calculations and visualization |
2025-09-02 13:24:50 |
| synfrag |
1.0.0 |
SynFrag: A Synthetic Accessibility Predictor based Fragment Assembly autoRegressive pretrain |
2025-09-01 14:40:38 |
| rdkit-data-pipeline-tools |
0.1.5 |
High-performance molecular operations using RDKit's C++ core through nanobind bindings |
2025-08-30 14:02:33 |
| StereoMolGraph |
0.0.0b8 |
A graph library for chiral molecules, reactions and transition states |
2025-08-29 12:37:06 |
| calorine |
3.2 |
A Python library for building and sampling NEP models via the GPUMD package |
2025-08-27 10:41:48 |
| provesid |
0.1.0 |
A Python package for chemical identifier resolution and experimental property extraction |
2025-08-26 08:41:57 |
| bayesianflow-for-chem |
1.4.3 |
Bayesian flow network framework for Chemistry |
2025-08-22 03:58:24 |
| torch-sim-atomistic |
0.3.0 |
A pytorch toolkit for calculating material properties using MLIPs |
2025-08-13 22:10:48 |
| aldepyde |
0.0.0a33 |
A package of chemistry and biochemical tools |
2025-08-11 17:38:05 |
| chemprop |
2.2.1 |
Molecular Property Prediction with Message Passing Neural Networks |
2025-08-01 16:25:18 |
| wulffpack |
1.5 |
A package for making Wulff constructions |
2025-07-30 19:47:41 |
| pka-predictor-moitessier |
0.1.12 |
Graph-based pKa prediction for small molecules |
2025-07-29 17:46:53 |
| pymatviz |
0.17.1 |
A toolkit for visualizations in materials informatics |
2025-07-29 07:26:22 |