Goal
Generation of a “simple molecule” torsiondrive dataset
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* Note that the list of substituents generated using Roche set only includes phenyls with ortho substituent. → “removing one “will remove phenyls with ortho substituents (to avoid large sterics) and add ones phenyls with meta/para substituents”
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TODO
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List up substituents from other molecule sets(Pfizer discrepancy set, eMolecules discrepancy set, Bayer set) and check if the substituent list from Roche set have any missing chemistry.
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Check coverage of torsion parameters, how many torsions are matched to each torsion parameter.
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Approach 1. Usage of Constructure enumeration method
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