| Name | Version | Summary | date |
| 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 |
| StereoMolGraph |
0.0.0b8 |
A graph library for chiral molecules, reactions and transition states |
2025-08-29 12:37:06 |
| molecule |
25.7.0 |
Molecule aids in the development and testing of Ansible roles |
2025-07-29 18:50:18 |
| 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 |
| papylio |
0.7.1 |
Single-molecule fluorescence data extraction and analysis. |
2025-02-19 09:13:56 |
| molecule-plugins |
23.7.0 |
Molecule Plugins |
2025-01-23 14:00:00 |
| pytest-github-actions-annotate-failures |
0.3.0 |
pytest plugin to annotate failed tests with a workflow command for GitHub Actions |
2025-01-17 22:39:32 |
| thermo |
0.4.1 |
Chemical properties component of Chemical Engineering Design Library (ChEDL) |
2024-12-09 01:50:35 |
| chemicals |
1.3.2 |
Chemical properties component of Chemical Engineering Design Library (ChEDL) |
2024-12-08 19:29:13 |
| e3fp |
1.2.6 |
Molecular 3D fingerprinting |
2024-11-21 20:29:20 |
| asesurfacefinder |
1.0.2 |
Machine learned location of chemical adsorbates on high-symmetry surface sites. |
2024-11-21 14:42:12 |
| mol-ga |
0.2.1 |
Simple genetic algorithms for 2D molecular design. |
2024-11-03 16:06:04 |
| from-smiles-step |
2024.10.31 |
A SEAMM plug-in for creating structures from a SMILES string. |
2024-10-31 13:48:06 |
| rdeditor |
0.5.0.1 |
An RDKit based molecule editor using PySide |
2024-09-17 07:55:02 |
| eve-SMLM |
0.2.1 |
Eve-SMLM: A Python package for single molecule localization microscopy from event-based sensors |
2024-08-29 11:53:31 |
| molecule-ll |
0.1.2 |
Log likelihood estimation of molecules. |
2024-04-10 11:35:49 |