diff options
Diffstat (limited to 'nch/README.md')
| -rw-r--r-- | nch/README.md | 10 |
1 files changed, 8 insertions, 2 deletions
diff --git a/nch/README.md b/nch/README.md index c64bbcb..193ca31 100644 --- a/nch/README.md +++ b/nch/README.md @@ -3,6 +3,12 @@ scripts ------------------------------------- * results are stored in the data folder in the corresponding sub-folders: 01, 02, ... -* config.rb defines which datasets to employ +* config.rb defines which datasets to employ and stores URIs of already uploaded files -01_fetch - copies data from old repository
\ No newline at end of file +01_fetch - copies data from old repository and converts to a consistent naming scheme +02_decode_inchi.rb - decodes inchis and renames SMILES column to InChI +03_validate_compounds.rb - checks if all compounds are included in the feature set, stores uniq compounds without duplicates +04_get_feature_names.rb - extracts new features names for features from orig files +05_compute_features.rb - computes new features +06_compare_features.rb - compares orig features and new features +07_validate.rb - starts crossvalidation/test set validation with old / new features
\ No newline at end of file |