diff options
| -rw-r--r-- | lib/compound.rb | 6 |
1 files changed, 6 insertions, 0 deletions
diff --git a/lib/compound.rb b/lib/compound.rb index 6ab78e0..7c7c3d8 100644 --- a/lib/compound.rb +++ b/lib/compound.rb @@ -69,6 +69,12 @@ module OpenTox smarts_array.collect{|s| s if match?(s)}.compact end + # AM + # Match an array of smarts features, returns (0)1 for (non)matching features at each pos + def match_all(smarts_array) + smarts_array.collect{|s| match?(s) ? 1 : 0 } + end + def sdf2inchi(sdf) obconversion(sdf,'sdf','inchi') end |