| Name | Version | Summary | date |
| mite-extras |
1.5.1 |
Parsing, conversion, and validation functionality for Minimum Information about a Tailoring Enzyme (MITE) files. |
2025-07-26 07:49:42 |
| rdworks |
0.57.4 |
Routine tasks built on RDKit and other tools |
2025-07-24 16:14:44 |
| chem-mrl |
0.7.1 |
SMILES-based Matryoshka Representation Learning Embedding Model |
2025-07-24 01:48:34 |
| pendingai |
0.4.3 |
Command-line interface for using the Pending AI Retrosynthesis service. |
2025-07-22 10:30:26 |
| bokehmol |
0.2.0 |
Tools for plotting molecules in Bokeh |
2025-07-14 22:34:26 |
| ChemDescriptors |
0.0.8 |
Chemical descriptors is a powerful Python package facilitating calculation of fingerprints for CSV files |
2025-01-05 19:26:28 |
| Chemical-Descriptors |
0.0.1 |
Chemical descriptors is a powerful Python package facilitating calculation of fingerprints for CSV files |
2025-01-05 01:19:48 |
| 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 |