Spaces:
Running
on
CPU Upgrade
Running
on
CPU Upgrade
File size: 1,668 Bytes
c0ec7e6 |
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 |
AtomType NDonor [N&!H0&v3,N&!H0&+1&v4,n&H1&+0]
AtomType ChalcDonor [O,S;H1;+0]
DefineFeature SingleAtomDonor [{NDonor},{ChalcDonor},!$([D1]-[C;D3]=[O,S,N])]
Family Donor
Weights 1
EndFeature
AtomType NAcceptor [$([N&v3;H1,H2]-[!$(*=[O,N,P,S])])]
Atomtype NAcceptor [$([N;v3;H0])]
AtomType NAcceptor [$([n;+0])]
AtomType ChalcAcceptor [$([O,S;H1;v2]-[!$(*=[O,N,P,S])])]
AtomType ChalcAcceptor [O,S;H0;v2]
Atomtype ChalcAcceptor [O,S;-]
Atomtype ChalcAcceptor [o,s;+0]
AtomType HalogenAcceptor [F]
DefineFeature SingleAtomAcceptor [{NAcceptor},{ChalcAcceptor},{HalogenAcceptor}]
Family Acceptor
Weights 1
EndFeature
# this one is delightfully easy:
DefineFeature AcidicGroup [C,S](=[O,S,P])-[O;H1,H0&-1]
Family NegIonizable
Weights 1.0,1.0,1.0
EndFeature
AtomType CarbonOrArom_NonCarbonyl [$([C,a]);!$([C,a](=O))]
AtomType BasicNH2 [$([N;H2&+0][{CarbonOrArom_NonCarbonyl}])]
AtomType BasicNH1 [$([N;H1&+0]([{CarbonOrArom_NonCarbonyl}])[{CarbonOrArom_NonCarbonyl}])]
AtomType BasicNH0 [$([N;H0&+0]([{CarbonOrArom_NonCarbonyl}])([{CarbonOrArom_NonCarbonyl}])[{CarbonOrArom_NonCarbonyl}])]
AtomType BasicNakedN [N,n;X2;+0]
DefineFeature BasicGroup [{BasicNH2},{BasicNH1},{BasicNH0},{BasicNakedN}]
Family PosIonizable
Weights 1.0
EndFeature
# aromatic rings of various sizes:
DefineFeature Arom5 a1aaaa1
Family Aromatic
Weights 1.0,1.0,1.0,1.0,1.0
EndFeature
DefineFeature Arom6 a1aaaaa1
Family Aromatic
Weights 1.0,1.0,1.0,1.0,1.0,1.0
EndFeature
DefineFeature Arom7 a1aaaaaa1
Family Aromatic
Weights 1.0,1.0,1.0,1.0,1.0,1.0,1.0
EndFeature
DefineFeature Arom8 a1aaaaaaa1
Family Aromatic
Weights 1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0
EndFeature
|