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Large molecule size
Excessive rotatable bonds
Approach:The approach is try
Try numerous size filtering strategies for molecule size that try to preserve chemical diversity and measure # of molecules and conformers.
If
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#1 is not successful, move onto rotatable bond filtering.
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if #1 & #2 are not successful, move onto Fragmentation.
Experimental notes:
Clustering method: DBSCAN eps = 0.3, min_samples = 4
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