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1. triazine-cheminformatics triazine-cheminformatics Public

   Python and RDKit workflow for virtual reaction enumeration, SMARTS-based ligand screening, and GFN2-xTB quantum ranking of potential tridentate ligands.

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2. experimental-triazine-analysis experimental-triazine-analysis Public

   Chemical space analysis of experimentally synthesized 1,2,4-triazine derivatives using RDKit molecular descriptors, PCA, Tanimoto similarity, and hierarchical clustering.

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3. logk-stability-constant-prediction logk-stability-constant-prediction Public

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4. Multimodel-molecular-property-prediction Multimodel-molecular-property-prediction Public

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