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New cheminformatics package for Molecular Alignment and 3D Similarity Scoring #cheminformatics #rdkit #memo – Is life worth living?
https://iwatobipen.wordpress.com/2024/08/08/new-cheminformatics-package-for-molecular-alignment-and-3d-similarity-scoring-cheminformatics-rdkit-memo/
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Shape based alignment approach is useful for LBDD which is not available for target protein structure. However there are few OSS to align molecules like OpenEye’s ROCS. Also GPU based tools a…
