functional groups with threshold 25

3 files changed, 46 insertions, 41 deletions

diff --git a/data/functional-groups-reduced.csv b/data/functional-groups-reduced.csv
index 525acbf..bda0528 100644
--- a/data/functional-groups-reduced.csv
+++ b/data/functional-groups-reduced.csv
@@ -31,4 +31,3 @@ Annelated_rings,97,73
 Conjugated_double_bond,207,213

 Trifluoromethyl,44,63

 C_ONS_bond,520,484

-Salt,26,45
\ No newline at end of file
diff --git a/data/functional-groups-reduced4R.csv b/data/functional-groups-reduced4R.csv
index e37c41d..51d6ec8 100644
--- a/data/functional-groups-reduced4R.csv
+++ b/data/functional-groups-reduced4R.csv
@@ -1,68 +1,74 @@
 Alkene, 39, Mazzatorta
 Alkene, 30, Swiss Federal Office
-Alkyne, 5, Mazzatorta
-Alkyne, 8, Swiss Federal Office
+Alkylchloride, 71, Mazzatorta
+Alkylchloride, 41, Swiss Federal Office
+Alkylfluoride, 52, Mazzatorta
+Alkylfluoride, 74, Swiss Federal Office
 Alcohol, 44, Mazzatorta
 Alcohol, 27, Swiss Federal Office
 Dialkylether, 35, Mazzatorta
 Dialkylether, 32, Swiss Federal Office
+Alkylarylether, 62, Mazzatorta
+Alkylarylether, 90, Swiss Federal Office
+Diarylether, 35, Mazzatorta
+Diarylether, 47, Swiss Federal Office
 Amine, 66, Mazzatorta
 Amine, 41, Swiss Federal Office
-Aldehyde, 3, Mazzatorta
-Aldehyde, 1, Swiss Federal Office
+Primary arom amine, 26, Mazzatorta
+Primary arom amine, 15, Swiss Federal Office
 Ketone, 21, Mazzatorta
 Ketone, 25, Swiss Federal Office
-Enol, 4, Mazzatorta
-Enol, 5, Swiss Federal Office
-Carboxylic_acid, 33, Mazzatorta
-Carboxylic_acid, 38, Swiss Federal Office
-Lactone, 11, Mazzatorta
-Lactone, 10, Swiss Federal Office
-Carboxylic_acid_derivative, 215, Mazzatorta
-Carboxylic_acid_derivative, 227, Swiss Federal Office
+Chloroalkene, 39, Mazzatorta
+Chloroalkene, 21, Swiss Federal Office
+Carboxylic acid, 33, Mazzatorta
+Carboxylic acid, 38, Swiss Federal Office
+Carboxylic acid derivative, 215, Mazzatorta
+Carboxylic acid derivative, 227, Swiss Federal Office
 Amide, 38, Mazzatorta
 Amide, 60, Swiss Federal Office
-Lactam, 12, Mazzatorta
-Lactam, 18, Swiss Federal Office
-Amidine, 3, Mazzatorta
-Amidine, 4, Swiss Federal Office
+Secondary amide, 22, Mazzatorta
+Secondary amide, 36, Swiss Federal Office
+Imidolactone, 13, Mazzatorta
+Imidolactone, 32, Swiss Federal Office
 Nitrile, 35, Mazzatorta
 Nitrile, 39, Swiss Federal Office
-Vinylogous_carbonyl_or_carboxyl_derivative, 70, Mazzatorta
-Vinylogous_carbonyl_or_carboxyl_derivative, 97, Swiss Federal Office
-Vinylogous_ester, 113, Mazzatorta
-Vinylogous_ester, 120, Swiss Federal Office
-Carbonic_acid_derivatives, 109, Mazzatorta
-Carbonic_acid_derivatives, 131, Swiss Federal Office
+Vinylogous ester, 113, Mazzatorta
+Vinylogous ester, 120, Swiss Federal Office
+Vinylogous halide, 11, Mazzatorta
+Vinylogous halide, 27, Swiss Federal Office
+Carbonic acid derivatives, 109, Mazzatorta
+Carbonic acid derivatives, 131, Swiss Federal Office
+Urethan, 34, Mazzatorta
+Urethan, 35, Swiss Federal Office
 Phenol, 27, Mazzatorta
 Phenol, 9, Swiss Federal Office
 Arylchloride, 142, Mazzatorta
 Arylchloride, 163, Swiss Federal Office
 Arylfluoride, 22, Mazzatorta
 Arylfluoride, 41, Swiss Federal Office
+Oxoarene, 32, Mazzatorta
+Oxoarene, 29, Swiss Federal Office
 Heteroaromatic, 147, Mazzatorta
 Heteroaromatic, 205, Swiss Federal Office
 Nitro, 42, Mazzatorta
 Nitro, 31, Swiss Federal Office
-Sulfonic_derivative, 24, Mazzatorta
-Sulfonic_derivative, 29, Swiss Federal Office
-Sulfenic_derivative, 48, Mazzatorta
-Sulfenic_derivative, 34, Swiss Federal Office
-Phosphoric_acid_derivative, 70, Mazzatorta
-Phosphoric_acid_derivative, 44, Swiss Federal Office
+Sulfonic derivative, 24, Mazzatorta
+Sulfonic derivative, 29, Swiss Federal Office
+Sulfenic derivative, 48, Mazzatorta
+Sulfenic derivative, 34, Swiss Federal Office
+Phosphoric acid derivative, 70, Mazzatorta
+Phosphoric acid derivative, 44, Swiss Federal Office
 Aromatic, 402, Mazzatorta
 Aromatic, 396, Swiss Federal Office
 Heterocyclic, 228, Mazzatorta
 Heterocyclic, 272, Swiss Federal Office
-Epoxide, 11, Mazzatorta
-Epoxide, 2, Swiss Federal Office
-Annelated_rings, 97, Mazzatorta
-Annelated_rings, 73, Swiss Federal Office
-Conjugated_double_bond, 207, Mazzatorta
-Conjugated_double_bond, 213, Swiss Federal Office
 Trifluoromethyl, 44, Mazzatorta
 Trifluoromethyl, 63, Swiss Federal Office
-C_ONS_bond, 520, Mazzatorta
-C_ONS_bond, 484, Swiss Federal Office
-Salt, 26, Mazzatorta
-Salt, 45, Swiss Federal Office
+1-3-Tautomerizable, 265, Mazzatorta
+1-3-Tautomerizable, 296, Swiss Federal Office
+1-5-Tautomerizable, 124, Mazzatorta
+1-5-Tautomerizable, 148, Swiss Federal Office
+Michael acceptor, 33, Mazzatorta
+Michael acceptor, 33, Swiss Federal Office
+CH-acidic, 60, Mazzatorta
+CH-acidic, 73, Swiss Federal Office
diff --git a/data/functional-groups.csv b/data/functional-groups.csv
index 0e2b4ca..f331e41 100644
--- a/data/functional-groups.csv
+++ b/data/functional-groups.csv
@@ -129,8 +129,8 @@ Charged, 27, 51
 Anion, 26, 45
 Kation, 25, 51
 Salt, 26, 45
-1,3-Tautomerizable, 265, 296
-1,5-Tautomerizable, 124, 148
+1-3-Tautomerizable, 265, 296
+1-5-Tautomerizable, 124, 148
 Rotatable_bond, 488, 462
 Michael_acceptor, 33, 33
 CH-acidic, 60, 73