Mode | Name | Size | |
---|---|---|---|
-rw-r--r-- | .gitignore | 3 | logplain |
-rwxr-xr-x | 01_fetch.sh | 1074 | logplain |
-rwxr-xr-x | 02_decode_inchi.rb | 1546 | logplain |
-rwxr-xr-x | 03_validate_compounds.rb | 1289 | logplain |
-rwxr-xr-x | 04_get_feature_names.rb | 1042 | logplain |
-rwxr-xr-x | 05_compute_features.rb | 983 | logplain |
-rwxr-xr-x | 06_compare_features.rb | 3739 | logplain |
-rwxr-xr-x | 07_validate.rb | 1872 | logplain |
-rwxr-xr-x | 08_grid_search.rb | 1892 | logplain |
-rwxr-xr-x | 09_eval_grid.rb | 1508 | logplain |
-rw-r--r-- | Gemfile | 91 | logplain |
-rw-r--r-- | Gemfile.lock | 881 | logplain |
-rw-r--r-- | README.md | 793 | logplain |
-rw-r--r-- | VERSION | 6 | logplain |
-rw-r--r-- | config.rb | 5240 | logplain |
d--------- | data | 145 | logplain |
-rw-r--r-- | nch.gemspec | 992 | logplain |
d--------- | results | 37 | logplain |