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Conformer searching additions#29

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shariR1001 wants to merge 3 commits intomainEPiCs-group/obelix:mainfrom confomer_searching_dev_finalEPiCs-group/obelix:confomer_searching_dev_finalCopy head branch name to clipboard

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Commits on Feb 20, 2024

• small fix in utilities.py, changed _calculate_steric_electronic_desc_morfeus such that bidentate max/min donor can be given as input, changed behaviour of conformer descriptors such that first conf…

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  akalikadien

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Commits on Jul 12, 2024

• added conformer searching and pruning utilities, added example files of conformer ensemble and input files needed

  shariR1001

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• added option to calculate conformer ensemble from a dictionary, added example, .pkl file was not uploaded (yet)

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