FelixBaensch / MORTAR

MOlecule fRagmenTAtion fRamework
MIT License
18 stars 3 forks source link

Fingerprinting functionality: make user able to select and deselect fragments for inclusion in fingerprint #114

Open JonasSchaub opened 2 months ago

JonasSchaub commented 2 months ago

E.g. add check boxes to overview view and use it to offer user this functionality. Can be helpful in clustering to pre-exclude fragments that appear in most molecules and are hence not descriminating.