FASMIFRA

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ask the user sigma, then store sigma^2

UnixJunkie

UnixJunkie

UnixJunkie

benchmark

3

UnixJunkie

-if CLI option

1

-if: read in the output from ./bin/fasmifra_frag_dict.py i.e. read in a fragments' dictionary file

UnixJunkie

use a more precise atom typing scheme

1

check that it does not impact the distribution matching property cf. atom typing schemes in molenc's rdkit_wrapper.py

UnixJunkie

UnixJunkie

exhaustive mode

3

if you only have few molecules and want to explore all the fragment combinations

UnixJunkie

try to support RECAP as a fragmentation scheme

1

UnixJunkie