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