This repository contains data from:

Ulrich Rückert and Stefan Kramer, Optimizing Feature Sets for Structured Data.
In Stan Matwin and Dunja Mladenic, editors, 18th ECML. Springer, 2007.
http://www.springerlink.com/content/x22202075j328w46/

Target classes: active (1) and inactive (0)

|-- README                       this file

|-- .smi                         lazar and libfminer compatible input format (compounds in SMILES format)
|-- .class                       lazar and libfminer compatible input format (target class)
|-- .active                      sfgm compatible input format (target class active)
|-- .inactive                    sfgm compatible input format (target class inactive)
|-- .gsp                         gSpan compatible input format (compounds)

How to create gSpan format from SMILES format (perl and ruby required):

1) Remove numbers from filename.smi file to obtain 1 SMILES per row in file filename.no_nr.smi
2) do 'babel -d -ismi filename.no_nr.smi -osdf filename.sdf' to convert to MOL format
3) do 'perl sdf2gsp.pl < filename.sdf > filename.no_nr.gsp' to convert to gSpan input format
4) do 'ruby replace.rb filename.no_nr.gsp filename.smi > filename.f.gsp' to restore correct numbering from .smi file
[ optional: do 'ruby report.rb filename.f.gsp' to report trees without edges ]
5) do 'ruby remove.rb filename.f.gsp > filename.gsp' to remove trees without edges
[ optional: do 'ruby report.rb filename.gsp' to report trees without edges ]


POSTPROCESSED THE DATA (IMPORTANT)!
COMMENTS:
- Alternative Database (therefore the 'alt' in filenames).
- See file 'bad.txt' for removed molecules and reasons for removal.