Hi
I am working on chemical similarity. I am interested in finding out followings:
I am working on chemical similarity. I am interested in finding out followings:
(1) how atom numbers are assigned to each atom
(2) how aromatic flags and ring size are set?
3) How to find out atoms connected by partial double bond
4) what do individual entries in atom container mean and how are they assigned
Atom(7804298, O, H:0, SP:0, 2D:[null], 3D:[(15.161, 1.1021, 2.1441)], Fract3D:[n
ull], C:0.0, FC:0, AtomType(50, MBO:0.0, BOS:0.0, FC:0, H:0, NC:0, CR:0.0, VDWR:
0.0, EV:0, A:false, D:false, ChemicalGroupCode:0, RingSize:0, Aromatic:false, Sp
hericalDescriptor:null, Isotope(16, EM:15.9949146, AB:100.0, Element(O, ID:50, A
N:8))))
ull], C:0.0, FC:0, AtomType(50, MBO:0.0, BOS:0.0, FC:0, H:0, NC:0, CR:0.0, VDWR:
0.0, EV:0, A:false, D:false, ChemicalGroupCode:0, RingSize:0, Aromatic:false, Sp
hericalDescriptor:null, Isotope(16, EM:15.9949146, AB:100.0, Element(O, ID:50, A
N:8))))
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Sneha J
Sneha J
Bioinformatics Center
Pune
