Fragmentation of hetoroatoms to separate fragments in molecules

FragIt / fragit-main

FragIt main repository

Other

25 stars 12 forks source link

Fragmentation of hetoroatoms to separate fragments in molecules #35

Open jokpreiksa opened 3 years ago

jokpreiksa commented 3 years ago

Hello, I have encountered some issues when fragmenting organic crystals. If my molecule has hetero-atoms with Z=9,35,17 it is automatically being assigned to a different fragment. Is there a way to counter this issue?

KInd regards, J.P