Is is necessary to take that long MorganFingerprint radius - Githubissues

aspuru-guzik-group / ORGANIC

Code repo for optimizing distributions of molecules.

GNU General Public License v3.0

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Is is necessary to take that long MorganFingerprint radius #13

Open toushi68 opened 4 years ago

toushi68 commented 4 years ago

Hi, Just noticed that you are using very long radius to generate MorganFingerprints. for example: https://github.com/aspuru-guzik-group/ORGANIC/blob/b3729377181387d2683cba5434ec311ef577e447/model/custom_metrics.py#L56-L57 and https://github.com/aspuru-guzik-group/ORGANIC/blob/b3729377181387d2683cba5434ec311ef577e447/model/nn_metrics.py#L191-L192 any reasons for those long radius? Thanks!