cgexplore.atomistic

atomistic package.

Classes

Crest

Run CREST conformer search algorithm.

Functions

cgx_optimisation_sequence	Cage optimisation sequence.
extract_ditopic_ensemble	Extract and save an ensemble from a crest run.
get_ditopic_aligned_bb	Get building block for the target ligand and prepare for cage model.
run_conformer_analysis	Analyse conformers.