CPDB data: the four carcinogenicity datasets used in "Large-Scale Graph Mining using Backbone Refinement Classes"
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Latest commit b63694c Jul 5, 2009 @amaunz Adjusted README
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mouse_carcinogenicity
multi_cell_call
rat_carcinogenicity
salmonella_mutagenicity
README
bad.txt

README

http://www.epa.gov/NCCT/dsstox/sdf_cpdbas.html

|-- README                                                this file

|-- <endpoint>_alt.actives                                sfgm compatible input format (actives)
|-- <endpoint>_alt.class                                  lazar and libfminer compatible input format (activity)
|-- <endpoint>_alt.fminer.f6.l2.a.linfrag                 fminer output (min. freq. 6, level 2 (trees), no aromatic perception)
|-- <endpoint>_alt.gsp                                    gSpan format
|-- <endpoint>_alt.inactives                              sfgm compatible input format (inactives)
`-- <endpoint>_alt.smi                                    lazar and libfminer compatible input format (structures)

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