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  1. CAGE-ConformerTool CAGE-ConformerTool Public

    Forked from cemuguz-lab/CAGE-ConformerTool

    CAGE (Conformer Alignment and Grid Extraction) is a parallelized Python tool designed to generate 3D conformers from SMILES, minimize their energy, and filter them within a user-defined grid box fo…

    Python

  2. MolPrism-Molecular-Clustering-and-Analysis-Toolkit MolPrism-Molecular-Clustering-and-Analysis-Toolkit Public

    Forked from cemuguz-lab/MolPrism-Molecular-Clustering-and-Analysis-Toolkit

    High-performance molecular clustering and analysis toolkit for cheminformatics workflows. Supports KMeans, DBSCAN, agglomerative clustering, feature selection, representative extraction, and PCA vi…

    Python 1