Conformer searching additions #29
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…morfeus such that bidentate max/min donor can be given as input, changed behaviour of conformer descriptors such that first conformer's donor indices are used for all conformers if the donor indices were different among conformers
…of conformer ensemble and input files needed
… example, .pkl file was not uploaded (yet)
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Hi all,
In this PR we added new functionalities to search for conformers, filter them and calculate descriptors from a dictionary of Morfeus CE objects.
The new functionalities include classes for conformer searching via RDKit and OpenBabel and pruning the conformer ensemble from a CREST folder. A class to analyze the obtained conformer ensemble is also included with several data visualization options. Three additional files are added to test: L1.mol, DFT_descriptors_ceL7.csv and L1 CREST folder.
Have fun using it!:)