As a result of many requests, we have added a new functionality to allow
a new descriptor print format. This new format is a single line of comma separated values (CSV),
to make it easier for people to incorporate output data directly into statistical programs.
In order to use this new format there is a new keyword "CSVUSEFUL". If this keyword is used,
the only output will be the "useful" set of descriptors in a single line separated by commas.
The order will be the order listed in Appendix I (left to right and by record number). You
can check this by printing the header. If the keyword "CSVUSEFUL" is mixed with other record
words like "ALLRECORDS" or "ADD 30", only the CSVUSEFUL record will be printed. If a compound
can not be interpreted properly by OELIB or Molconn-Z, the line will be truncated with only 4
items. The second value will be the non-zero error code. An example of use would be,
CSVUSEFUL
HEADERS top
INPUTFORMAT oelibsmiles
WARNINGS off
INDEX on
ERRORS skip
GO
An example of the output would be,
1,0,50-03-3,29,32,4,10,29,3,3459,404.502106,17.571024,10.837744,10.179484,8.916186,7.436806,5.731269,4.252199,3.102264,2.228606,1.490747,0.913149,2.353470,0.243653,6.076471,0.000000,0.000000,0.072169,0.117035,0.000000,0.000000,0.000000,0.000000,20.884747,6.824211,2.900501,4.914549,32.177441,72.249992,1.044049,5.282959,0.000000,63.609943,2.132975,2.698140,12.870045,0.649532,-1.584704,0.000000,34.725185,13.182786,0.000000,30.049128,0.000000,0.000000,28.787071,0.000000,5.282959,0.000000,0.000000,0.000000,0.000000,0.000000,0.000000,0.000000,0.000000,0.000000,0.000000,1.340437,0.000000,0.000000,9.169267,3.506123,0.000000,1.340437,0.000000,5.350234,0.000000,3.955316,0.000000,1.799458,0.000000,-0.276172,0.000000,0.000000,0.333516,0.000000,0.000000,-2.522295,0.000000,0.000000,0.000000,0.000000,0.000000,0.000000,0.000000,0.000000,0.000000,0.000000,0.000000,0.000000,0.000000,0.000000,22.757420,35.966644,4.885879,0.000000,0.000000,0.000000,0.000000,0.000000,0.000000,0.000000,0.000000,0.000000,0.000000,0.000000,0.000000,0.000000,0.000000,0.000000,0.000000,0.000000,0.000000,0.000000,0.000000,0.000000,0.000000,0.000000,0.000000,0.000000,0.000000,24.544104,0.000000,0.000000,0.000000,0.000000,0.000000,15.478191,0.000000,0.000000,0.000000,0.000000,0.000000,0.000000,0.000000,0.000000,0.000000,0.000000,0.000000,0.000000,0.000000,0.000000,0.000000,0.000000,0.000000,0.000000,0.000000,0.000000,0.000000,0.000000,0.000000