Assembling off-the-shelf Components Into Useful Applications, TJ O'Donnell, MUG2004

tdt2histo and filter_dayprop

The tdt2histo utility reads in TDTs containing numerical data, and produces HTML tables showing histogram bin counts of the data values. tdt2histo is a Perl function meant to be "required" by a Perl main.

The filter_dayprop utility converts the generic PPROP tags output by dayprop into more meaningful names, such as AVERAGE_MOL_WT. filter_dayprop is a Perl application.

The following command sequence dumps the nci00demo database, computes all the dayprops and adds meaningful tag names. 

$DY_ROOT/bin/thorlist nci00demo | $DY_ROOT/bin/dayprop -property ALL | filter_dayprop > nci00demo_props.tdt

Sample output from tdt2histo
585

116.20		 992

425.83		 240

735.46		 51

1045.09		 13

1354.72		 5

1664.35		 1

1973.98

2283.61

2593.24

2902.87		 1

3212.5

AVERAGE_MOL_WT 1937

468

45.10		 1055

184.191		 310

323.282		 78

462.373		 17

601.464		 6

740.555		 2

879.646

1018.737

1157.828

1296.919		 1

1436.01

HDONOR_COUNT 1937

1273

0		 501

2		 122

4		 38

6		 2

8

10		 1

12

RIGIDITY 1937

28

0.1562		 130

0.24058		 266

0.32496		 327

0.40934		 352

0.49372		 257

0.5781		 193

0.66248		 113

0.74686		 42

0.83124		 20

0.91562		 209

1

FRAGMENT_COUNT 1937

1069

0		 758

3		 93

6		 10

9		 5

12

15

18		 1

21		 1

24

PART_COUNT 1970

1937

1		 33

2

FLEXIBILITY 1937

469

0.00		 530

0.095		 364

0.19		 194

0.285		 147

0.38		 93

0.475		 53

0.57		 44

0.665		 30

0.76		 12

0.855		 1

0.95

ACCURATE_MASS 1937

470

45.057850		 1054

184.0325215		 309

323.007193		 78

461.9818645		 17

600.956536		 6

739.9312075		 2

878.905879

1017.8805505

1156.855222

1295.8298935		 1

1434.804565

RING_COUNT 1937

292

0		 630

1		 550

2		 274

3		 127

4		 41

5		 17

6		 6

7

ROTBOND_COUNT 1937

1677

0		 204

8		 41

16		 10

24		 2

32		 1

40		 1

48

56

64		 1

72

MOLAR_VOLUME 1888

651

56.00		 952

212.1		 221

368.2		 45

524.3		 15

680.4		 2

836.5

992.6		 1

1148.7

1304.8

1460.9		 1

1617

POLAR_SURFACE_AREA 1937

839

0.00		 760

42.044		 246

84.088		 66

126.132		 15

168.176		 3

210.22		 6

252.264		 1

294.308

336.352

378.396		 1

420.44

STEREOCENTER_COUNT 1937

1741

0		 126

3		 39

6		 26

9		 2

12		 1

15		 1

18		 1

21

HACCEPTOR_COUNT 1937

1021

0		 753

6		 126

12		 24

18		 6

24		 5

30		 1

36

42		 1

48

ATOM_COUNT 1937

489

3		 1061

13		 307

23		 61

33		 11

43		 6

53		 1

63

73

83		 1

93
1971