// Format: Name\tSmarts\tLabel\tRemovalReaction (optional) // // NOTES: // 1) be sure to make the distinguishing feature of the functional group // the first atom in the pattern // 2) the RemovalReaction (if present) is used to remove the functional // group from the molecule. This is necessary for cases like boronic // ethers where the full functional group cannot be specified in SMARTS. // AcidChloride C(=O)Cl Acid Chloride AcidChloride.Aromatic [$(C-!@[a])](=O)(Cl) Aromatic AcidChloride.Aliphatic [$(C-!@[A;!Cl])](=O)(Cl) Aliphatic CarboxylicAcid C(=O)[O;H,-] Carboxylic acid // ignore this CarboxylicAcid.Aromatic [$(C-!@[a])](=O)([O;H,-]) Aromatic CarboxylicAcid.Aliphatic [$(C-!@[A;!O])](=O)([O;H,-]) Aliphatic // ignore this CarboxylicAcid.AlphaAmino [$(C-[C;!$(C=[!#6])]-[N;!H0;!$(N-[!#6;!#1]);!$(N-C=[O,N,S])])](=O)([O;H,-]) alpha Amino Acid