| Name | Version | Summary | date |
| aldepyde |
0.0.0a37 |
A package of chemistry and biochemical tools |
2025-10-29 23:23:31 |
| sage-lib |
0.1.6.54 |
A library for advanced scientific calculations and visualization |
2025-10-29 09:43:01 |
| chembfn-webui |
1.2.3 |
WebUI for ChemBFN |
2025-10-29 04:45:18 |
| icet |
3.2 |
A Pythonic approach to cluster expansions |
2025-10-26 21:52:33 |
| strongcoca |
1.0 |
A package for simulating many-body interactions in nano and mesoscale systems. |
2025-10-26 18:01:16 |
| codechembook |
1.2.2 |
Companion package to 'Coding for Chemists' containing helpful functions for common tasks. |
2025-10-24 02:22:45 |
| bayesianflow-for-chem |
2.2.3 |
Bayesian flow network framework for Chemistry |
2025-10-20 10:33:18 |
| shakenbreak |
3.4.3 |
Package to generate and analyse distorted defect structures, in order to identify ground-state and metastable defect configurations. |
2025-10-15 19:29:58 |
| mgktools |
3.2.0 |
Marginalized Graph Kernel Library for Molecular Property Prediction |
2025-10-15 14:49:18 |
| torch-sim-atomistic |
0.4.0 |
A pytorch toolkit for calculating material properties using MLIPs |
2025-10-09 20:41:26 |
| simutools |
0.0.1 |
Tools for molecular simulation. |
2025-09-19 15:31:53 |
| ord-rxn-converter |
0.1.4 |
Package for extracting chemical reaction serialized (Google Protocol Buffers mechanism) in Open Reaction Database (ORD) schema to relational database (RDB) and Resource Descriptive Framework (RDF). |
2025-09-19 00:29:40 |
| 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 |
| synfrag |
1.0.0 |
SynFrag: A Synthetic Accessibility Predictor based Fragment Assembly autoRegressive pretrain |
2025-09-01 14:40:38 |