From: ProLIF: a library to encode molecular interactions as fingerprints
Name | SMARTS pattern(s) |
---|---|
Anion | [−{1−}] |
Cation | [+{1−}] |
Aromatic | a1:a:a:a:a:a:1 |
a1:a:a:a:a:1 | |
HBAcceptor | [N,O,F,−{1−};! + {1−}] |
HBDonor | [#7,#8,#16][H] |
XBAcceptor | [#7,#8,P,S,Se,Te,a;! + {1−}][*] |
XBDonor | [#6,#7,Si,F,Cl,Br,I]-[Cl,Br,I,At] |
Metal | [Ca,Cd,Co,Cu,Fe,Mg,Mn,Ni,Zn] |
Ligand | [O,N,−{1−};! + {1−}] |
Hydrophobic | [#6,#16,F,Cl,Br,I,At; + 0] |