Skip to main content
. 2019 Mar 28;59(4):1410–1421. doi: 10.1021/acs.jcim.8b00820

Table 1. Description of the Node and Edge Attributes That Make up an ErG.

node attributes
attribute description
[0] hydrogen-bond donor
[1] hydrogen-bond acceptor
[2] positive charge
[3] negative charge
[4] hydrophobic group
[5] aromatic ring system
[6] carbon link node
[7] noncarbon link node
[0, 1] hydrogen-bond donor + hydrogen-bond acceptor
[0, 2] hydrogen-bond donor + positive charge
[0, 3] hydrogen-bond donor + negative charge
[1, 2] hydrogen-bond acceptor + positive charge
[1, 3] hydrogen-bond acceptor + negative charge
[2, 3] positive charge + negative charge
[0, 1, 2] hydrogen-bond donor + hydrogen-bond acceptor + positive charge
edge attributes
attribute description
- single bond
= double bond
triple bond