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1. ge-molsg ge-molsg Public

   Graph-based spectral geometry descriptors that combine molecular shape and electrostatic information in a compact, alignment-free representation. Includes tools for descriptor generation, similarit…

   Python 1

2. molsg molsg Public

   Alignment-free 3D molecular shape descriptors based on spectral and diffusion geometry. Provides tools for computing Laplace-Beltrami spectra, Wave Kernel Signatures (WKS), and global shape descrip…

   Python 11 6

3. reduced_graph_visualisation reduced_graph_visualisation Public

   Visualisation tool for exploring lead optimisation series using reduced graph representations of molecules. Includes the code, datasets, and workflows described in the accompanying publication.

   Python 10 2

4. missing-data-multitask-methods missing-data-multitask-methods Public

   Code, datasets, and results accompanying the study "Effect of Missing Data on Multitask Prediction Methods". Provides implementations of Random Forest, Deep Neural Network, and Macau models for eva…

   Python 7 4