| Name | Version | Summary | date |
| mite-extras |
1.3.1 |
Parsing, conversion, and validation functionality for Minimum Information about a Tailoring Enzyme (MITE) files. |
2024-12-02 10:47:27 |
| mapchiral |
0.0.7 |
Chiral MinHashed Atom-Pair Fingerprint (MAP4C) |
2024-11-25 14:29:52 |
| pyMSHRF |
0.1.0 |
This program calculates the high-resolution filter score while doing GC/MS annotation. |
2024-11-21 07:58:55 |
| mite-schema |
1.5.1 |
Containing the Minimum Information about a Tailoring Enzymes schema and auxiliary methods |
2024-11-09 08:35:08 |
| ElMD |
0.5.14 |
An implementation of the Element movers distance for chemical similarity of ionic compositions |
2024-10-26 02:14:16 |
| NistChemPy |
1.0.2 |
A simple Python wrapper around the NIST Chemistry WebBook |
2024-09-28 22:15:28 |
| mxfp |
1.1.3 |
MXFP |
2024-09-27 08:40:18 |
| ILThermoPy |
1.1.0 |
A simple Python wrapper around the ILThermo 2.0 database |
2024-09-06 03:26:06 |
| mite_schema |
1.0 |
Containing the Minimum Information about a Tailoring Enzymes schema and auxiliary methods |
2024-08-05 16:22:11 |
| fermo-core |
0.4.3 |
Data processing/analysis functionality of metabolomics dashboard FERMO |
2024-07-22 19:51:18 |
| chemdataextractor2 |
2.3.2 |
A toolkit for extracting chemical information from the scientific literature. |
2024-05-06 15:40:16 |
| 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 |
| 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 |
| MolBokeh |
1.0.1 |
Simple package to display molecules images in bokeh interactive charts. |
2024-02-15 14:42:42 |