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29 lines
899 B
Plaintext
29 lines
899 B
Plaintext
// Copyright (C) 2003 Rational Discovery LLC
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// NOTE: larger functional groups should come before smaller ones involving the
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// the first atom in the SMARTS query is not part of the group itself
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// Code SMARTS Notes
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//--------------------------------------------------
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// O containing
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-C(=O)O *-C(=O)[O;H1,-] carboxylic acids
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-O *-[O;H1,-] alcohols
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=O *=O aldehydes
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//--------------------------------------------------
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// Nitrogen containing
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-N(=O)O *-[N;D3](=O)O nitro
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-N=O *-N=[O;X1] nitroso
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-N-O *-N=[O;X1] nitroso
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=N-O *=N-[O;H1,-] oximes
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=NC *=N-[C;D1] Imines
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-N=C *N=[C;D1] Imines
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-N *-[N;H2,H1&-1,-2] amines
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=N *=[N;H,-1] ???
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#N *#[N;X1] nitriles
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//--------------------------------------------------
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// S containing
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-S *-[S;H1,-] thiols
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=S *=S thiocarbonyls
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//--------------------------------------------------
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-X *-[#9,#17,#35,#53] halogens
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