GitHub - amaunz/cpdbdata: CPDB data: the four carcinogenicity datasets used in "Large-Scale Graph Mining using Backbone Refinement Classes"

Branches Tags

Name		Name	Last commit message	Last commit date
Latest commit History 4 Commits
mouse_carcinogenicity		mouse_carcinogenicity
multi_cell_call		multi_cell_call
rat_carcinogenicity		rat_carcinogenicity
salmonella_mutagenicity		salmonella_mutagenicity
README		README
bad.txt		bad.txt

Repository files navigation

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.