NeighborSearch
A simplified interface to "nearest neighbor" tools
THIS IS SAMPLE OUTPUT. THIS FORM WILL NOT FUNCTION.
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To search for neighbors of a compound:
Select databases you wish to search
SC
nnnnnn Compounds
Sep 4 1996
CP
nnnnnn Compounds
Sep 16 1996
ACD
nnnnnn Compounds
Jan 6 1997
CAP
nnnnnn Compounds
Oct 28 1996
Enter the desired
similarity thresholds
:
lower:
upper:
Enter the desired
neighbor thresholds
:
lower:
upper:
Enter compound # or
SMILES
,
then Add it to the list of search compounds
:
...or draw a structure using the
To save any changes to thresholds, database choices, print rows and columns, etc.
List of Search Compounds
Compound ID
Structure
Properties
test1
clogP
-3.048
cmr
4.426
heavy_atoms
12
hetero_atoms
4
heavy_bonds
12
charge
0
charged_atoms
0
rings
1
aro_rings
1
formula
C
8
H
10
N
2
O
2
formula_wt
166.1802
Display
Properties
Structures
Smiles
Table width:
orientation:
portrait
landscape
rows:
columns:
Results of NeighborSearch Search
Neighbors of test1
MFCD00079673 (1.000)
MFCD00191179 (0.977)
MFCD00191178 (0.977)
MFCD00160217 (0.908)
MFCD00006414 (0.781)
MFCD00216524 (0.752)
MFCD00079681 (0.740)
MFCD00076901 (0.740)
MFCD00160418 (0.723)
MFCD00160218 (0.714)
MFCD00191604 (0.703)
MFCD00023589 (0.696)
Neighbors of test1
Page 1
Neighbors of test1
MFCD00152166 (0.680)
MFCD00030909 (0.678)
MFCD00033799 (0.651)
MFCD00216527 (0.647)
MFCD00210666 (0.644)
MFCD00038416 (0.644)
MFCD00010709 (0.644)
MFCD00209800 (0.642)
Neighbors of test1
Page 2