diff options
Diffstat (limited to 'nch/README.md')
| -rw-r--r-- | nch/README.md | 14 |
1 files changed, 7 insertions, 7 deletions
diff --git a/nch/README.md b/nch/README.md index 193ca31..6aef3c6 100644 --- a/nch/README.md +++ b/nch/README.md @@ -5,10 +5,10 @@ scripts * results are stored in the data folder in the corresponding sub-folders: 01, 02, ... * config.rb defines which datasets to employ and stores URIs of already uploaded files -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 +* 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 |