| Name | Version | Summary | date |
| FGFinder |
1.0.0 |
A package to identify functional groups in molecules. |
2024-04-12 19:06:27 |
| ChemLigandSeek |
0.0.2 |
hemLigandSeek: A Python tool for rapid ligand-based screening, utilizing the PubChem API to identify potential active candidates for bioassays. Filters out compounds violating Lipinski Rule of Five for optimized drug-like properties. |
2024-04-09 13:22:52 |
| fcd |
1.2.2 |
Fréchet ChEMNet Distance |
2024-04-01 17:10:28 |
| ElMTreeIndex |
0.1.10 |
A class for performing knn similarity searches on datasets of chemical formula using the ElMD metric |
2024-03-21 23:15:42 |
| ElMD |
0.5.13 |
An implementation of the Element movers distance for chemical similarity of ionic compositions |
2024-03-15 04:14:19 |
| ChemoBiolysis |
0.0.11111111111 |
ChemoBiolysis: A Comprehensive Python Package for Chemical and Biological Analysis |
2024-03-14 19:48:21 |
| PubChmAPI |
0.0.41 |
This Python package, PubChemAPI, simplifies the interaction with the PubChem database |
2024-03-12 08:07:01 |
| prolif |
2.0.2 |
Interaction Fingerprints for protein-ligand complexes and more |
2024-03-06 23:38:18 |
| MLChemTools |
0.0.110000000 |
MLChemTools is a powerful Python package facilitating seamless integration of machine learning classifiers, regressors, and descriptor generators for efficient cheminformatics analysis. |
2024-02-27 18:44:40 |
| deepmol |
1.1.2 |
DeepMol: a python-based machine and deep learning framework for drug discovery |
2024-02-27 16:49:13 |
| MolBokeh |
1.0.1 |
Simple package to display molecules images in bokeh interactive charts. |
2024-02-15 14:42:42 |
| moll |
0.1.12 |
|
2024-02-11 16:42:44 |
| molgraph |
0.6.5 |
Graph Neural Networks for Molecular Machine Learning |
2024-02-09 14:18:08 |
| SpectraFP |
1.2.3 |
A package to perform fingerprints from spectroscopy datas. |
2024-02-01 23:30:07 |
| MicrobeRX |
0.2.6 |
MicrobeRX is A tool for enzymatic reaction-based metabolite prediction in the gut microbiome. |
2024-01-31 10:29:29 |
| chemdataextractor2 |
2.2.2 |
A toolkit for extracting chemical information from the scientific literature. |
2024-01-18 12:54:05 |
| pyADAqsar |
1.1.1 |
A cheminformatics package to perform Applicability Domain of molecular fingerprints based in similarity calculation. |
2024-01-17 13:20:12 |
| CDK-pywrapper |
0.1.0 |
Python wrapper for CDK molecular descriptors and fingerprints |
2024-01-15 21:13:43 |
| pybacting |
0.2.12 |
A python wrapper around Bacting |
2024-01-09 09:28:30 |
| moo-chem |
0.0.1 |
Molecule Overlap Optimizer (MOO) |
2023-12-20 13:42:36 |