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Table 3 SMARTS patterns used in the definition of interactions

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]