RDT v1.3
This release reports index mapping between old and new atom ranks.
Two functions added in the Reactor class
a)getInputRankLabelledAtomsReactant()
b)getInputRankLabelledAtomsProduct()
For example:
INPUT REACTION
O.C1(CC=CCC1)S>>CCCC(CC(O)S)[H]
SELECTED AAM MAPPING
[SH:1][CH:2]1[CH2:3][CH:4]=[CH:5][CH2:6][CH2:7]1.[OH2:8]>>[SH:1][CH:2]([OH:8])[CH2:7][CH:6]([CH2:5][CH2:4][CH3:3])[H:9]
REACTANT ATOM RANK OLD<->NEW
{1=8, 2=2, 3=3, 4=4, 5=5, 6=6, 7=7, 8=1}
PRODUCT ATOM RANK OLD<->NEW
{1=5, 2=7, 3=6, 4=2, 5=3, 6=4, 7=8, 8=9, 9=1}