from cresset import flare

先用Flare导入数据集：liggrep.flr,再在python窗口创建项目对象p。

p = flare.main_window().project

残基GLY863与TYR896是我们要分析的对象，如图1所示。

GLY863 = p.proteins[0].residues.find('863')[0]
TYR896 = p.proteins[0].residues.find('896')[0]

如果与GLY863发生氢键相互作用，则添加标签：GLY863_HB

for l in p.ligands:
    hbond = flare.contacts.h_bonds([p.proteins[0],l])
    for h in hbond:
        if (h.points[0][0] in l.atoms and h.points[1][0] in GLY863.atoms) or (h.points[1][0] in l.atoms and h.points[0][0] in GLY863.atoms):
            l.properties['Tags'].value=list(l.properties['Tags'].value)+['GLY863_HB']  

如果与TYR896发生pi-pi堆积，则添加标签：TYR896_Pi_Stack

for l in p.ligands:
    ar = flare.contacts.aromatic_aromatic([p.proteins[0],l])
    for i in range(0,len(ar)):
        p_i = ar[i].points
        if (p_i[0][0] in l.atoms and p_i[1][0] in TYR896.atoms) or (p_i[1][0] in l.atoms and p_i[0][0] in TYR896.atoms):
                   l.properties['Tags'].value=list(l.properties['Tags'].value)+['TYR896_Pi_Stack']