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Large molecule size
Excessive rotatable bonds
Approach:
The approach is try numerous size filtering strategies for molecule size and measure # of molecules and conformers.
If this size filter does not work, move onto rotatable bond filtering.
After I get a reasonably sized set of optimized molecules (through a size filtering method or rotatable bond filtration), I will submit these.
I will use Fragmentation as a second data set iteration or if I am unable to achieve 3 confs/mol in step 1. I will report how fragmentation affects conformer generation. I hypothesize this will reduce # of conformers because smaller resulting molecules.
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Method | # of molecules | # of conformers | notes |
|---|---|---|---|
Randomized size selection | 524 | 10454 | WIP |
Conclusion: