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Implement ring sampling #5

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ghutchis opened this issue Feb 9, 2023 · 0 comments

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ghutchis commented Feb 9, 2023

Implement Cremer-Pople ring sampling techniques:
https://doi.org/10.1021/acs.jcim.0c01144

Initial implementation for simple (non-fused rings)
- add ring parameters to BO acquisition (i.e., different kernels)
- convert to bond torsions (i.e., cut a bond, change ring torsions, re-bond)
Gather better data from conformer archive
Work on ring decomposer for fused rings

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