Timestamp:
Sep 1, 2016, 2:11:53 PM (9 years ago)
Author:
Frederik Heber <heber@…>
Branches:
Gui_Fixes
Children:
622f71
Parents:
85056e
Message:

FIX: HomologyGraph's getNodeFromSet() and getEdgesFromSet ignored saturation hydrogens.

  • we need to add hydrogen bonds times bond degree for every non-member encountered in the bond list in both edges and hydrogens. Otherwise, we get HomologyGraphs such as "[Z6,E0]" instead of "4x[Z1,E1], 1x[Z6,E4]" for a CH4 fragment.
  • this came up when we tried to fit a CH morse potential for the larger bio molecule 1KDF.
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