group_decomposition.fragfunctions

fragfunctions module

code used to generate fragments of molecules from SMILES code and analyze them

Main functions to call are: identify_connected_fragments - takes one molecule SMILES, returns fragments with connections count_uniques - takes output from above, removes attachments and counts unique fragments count_groups_in_set - takes list of SMILES and counts unique fragments on set

Functions

count_groups_in_set(list_of_inputs[, ...])	Identify unique fragments in molecules defined in the list_of_smiles, and count the number of occurences for duplicates.
count_uniques(frag_frame[, ...])	Identify unique fragments in a frame and count the number of times they occur
generate_molecule_fragments(mol[, patt, ...])	Fragment a molecule into constituent groups
identify_connected_fragments(inp[, ...])	Given Smiles string, identify fragments in the molecule:
merge_uniques(frame1, frame2[, uni_smi_ty])	Given two frames of unique fragments, identify shared unique fragments, merge count and frames together.
output_ifc_dict(mol, frag_frame, done_smi)	generate a dictionary containing identify_connected_fragment information
output_ifc_gjf(mol, frag_frame[, esm, ...])	Takes a fragmented molecule and outputs gjf files of the fragments with one attachment point.