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55 lines
1.6 KiB
Plaintext
55 lines
1.6 KiB
Plaintext
AtomType NDonor [N&!H0&v3,N&!H0&+1&v4,n&H1&+0]
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AtomType ChalcDonor [O,S;H1;+0]
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DefineFeature SingleAtomDonor [{NDonor},{ChalcDonor},!$([D1]-[C;D3]=[O,S,N])]
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Family Donor
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Weights 1
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EndFeature
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AtomType NAcceptor [$([N&v3;H1,H2]-[!$(*=[O,N,P,S])])]
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Atomtype NAcceptor [$([N;v3;H0])]
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AtomType NAcceptor [$([n;+0])]
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AtomType ChalcAcceptor [$([O,S;H1;v2]-[!$(*=[O,N,P,S])])]
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AtomType ChalcAcceptor [O,S;H0;v2]
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Atomtype ChalcAcceptor [O,S;-]
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Atomtype ChalcAcceptor [o,s;+0]
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AtomType HalogenAcceptor [F]
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DefineFeature SingleAtomAcceptor [{NAcceptor},{ChalcAcceptor},{HalogenAcceptor}]
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Family Acceptor
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Weights 1
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EndFeature
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# this one is delightfully easy:
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DefineFeature AcidicGroup [C,S](=[O,S,P])-[O;H1,H0&-1]
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Family NegIonizable
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Weights 1.0,1.0,1.0
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EndFeature
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AtomType CarbonOrArom_NonCarbonyl [$([C,a]);!$([C,a](=O))]
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AtomType BasicNH2 [$([N;H2&+0][{CarbonOrArom_NonCarbonyl}])]
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AtomType BasicNH1 [$([N;H1&+0]([{CarbonOrArom_NonCarbonyl}])[{CarbonOrArom_NonCarbonyl}])]
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AtomType BasicNH0 [$([N;H0&+0]([{CarbonOrArom_NonCarbonyl}])([{CarbonOrArom_NonCarbonyl}])[{CarbonOrArom_NonCarbonyl}])]
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AtomType BasicNakedN [N,n;X2;+0]
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DefineFeature BasicGroup [{BasicNH2},{BasicNH1},{BasicNH0},{BasicNakedN}]
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Family PosIonizable
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Weights 1.0
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EndFeature
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# aromatic rings of various sizes:
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DefineFeature Arom5 a1aaaa1
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Family Aromatic
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Weights 1.0,1.0,1.0,1.0,1.0
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EndFeature
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DefineFeature Arom6 a1aaaaa1
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Family Aromatic
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Weights 1.0,1.0,1.0,1.0,1.0,1.0
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EndFeature
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DefineFeature Arom7 a1aaaaaa1
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Family Aromatic
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Weights 1.0,1.0,1.0,1.0,1.0,1.0,1.0
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EndFeature
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DefineFeature Arom8 a1aaaaaaa1
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Family Aromatic
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Weights 1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0
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EndFeature
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