count uniq fragments in a set of fragmented molecules

[UnixJunkie]

for each fragment:

• output its canonical SMILES
• assign it a uniq id:int if never seen before
• register the input SMILES (maybe non canonical) for that fragment under the id for its canonical SMILES

[UnixJunkie]

number of uniq ones, but also how many times each one was seen

[UnixJunkie]

maybe, a one time pass on a set of fragmented molecules using an rdkit python script can do the job; it will create a dictionary of frag_smi to cano_frag_smi plus cano_frag_smi to unique id

[UnixJunkie]

or, maybe a special option in fasmifra to spit out all the encountered fragments in a file; then we'll process them w/ a Python rdkit script for canonicalization and counting

[UnixJunkie]

fasmifra exe now has the -of option; we need the rdkit python canonicalization script

[UnixJunkie]

there is the bin/fasmifra_frag_dict.py script now, to postprocess the output of fasmifra's -of new option