| Name | Version | Summary | date |
| 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 |
| PubChemPy |
1.0.5 |
A simple Python wrapper around the PubChem PUG REST API. |
2025-09-08 20:53:01 |
| deepmol |
1.1.18 |
DeepMol: a python-based machine and deep learning framework for drug discovery |
2025-09-08 16:29:32 |
| 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 |
| pyobo |
0.12.7 |
A python package for handling and generating OBO |
2025-09-03 20:52:20 |
| synfrag |
1.0.0 |
SynFrag: A Synthetic Accessibility Predictor based Fragment Assembly autoRegressive pretrain |
2025-09-01 14:40:38 |
| molecule-benchmarks |
0.1.13 |
A comprehensive benchmark suite for evaluating generative models for molecules |
2025-08-31 11:29:19 |
| 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 |
| provesid |
0.1.0 |
A Python package for chemical identifier resolution and experimental property extraction |
2025-08-26 08:41:57 |
| pybacting |
0.2.15 |
A python wrapper around Bacting |
2025-08-23 10:35:02 |
| ms2lda |
2.0.1 |
Unsupervised Substructure Discovery using Topic Modelling with Automated Annotation. |
2025-08-15 09:50:00 |
| biochemical-data-connectors |
3.2.2 |
A Python package to extract chemical, biochemical, and bioactivity data from public databases like ORD, ChEMBL and PubChem. |
2025-08-05 00:28:55 |
| scaffound |
0.0.1 |
Python implementation of Dompé's 'Molecular Anatomy' |
2025-08-04 14:46:15 |
| prolif-lite |
2.1.3 |
Interaction Fingerprints for protein-ligand docking analysis (MDAnalysis-free version) |
2025-08-02 16:02:11 |
| farscore |
1.0.0 |
FARScore: A Synthetic Accseeibility Predictor based Fragment Assembly autoRegressive pretrain |
2025-07-24 09:40:37 |
| molscraper-tool |
1.0.0 |
Chemical data extraction tool for researchers and chemists |
2025-07-23 04:09:52 |
| ChemLogic |
0.1.1 |
ChemLogic is a neurosymbolic framework that integrates relational logic syntax with various graph neural network (GNN) architectures to model chemical knowledge. It encodes functional groups and molecular subgraph patterns into a differentiable, explainable architecture, enabling the construction of interpretable and modular GNN-based models for chemical reasoning. |
2025-07-11 19:48:37 |
| solphedge |
0.0.4.post3 |
pH-dependent solubility predictions for small molecules |
2025-07-09 21:35:32 |
| almos-kit |
1.0.0 |
Active Learning Molecular Selection |
2025-07-09 09:49:35 |
| molactivity |
3.0 |
Molecular activity prediction using transformer neural networks with 5 operational modes |
2025-07-08 10:37:02 |