fa56502220c87e9400c5b8adaba56fa52ea7436f,oddt/datasets.py,_pdbbind_id,pocket,#_pdbbind_id#,66

Before Change

        return toolkit.readfile("pdb", "%s/%s/%s_protein.pdb" % (self.home, self.id,self.id), lazy=True).next()
    @property
    def pocket(self):
        return toolkit.readfile("pdb", "%s/%s/%s_pocket.pdb" % (self.home, self.id,self.id), lazy=True).next()
    @property
    def ligand(self):
        return toolkit.readfile("mol2", "%s/%s/%s_ligand.mol2" % (self.home, self.id,self.id), lazy=True).next()

After Change

            return None
    @property
    def pocket(self):
        if isfile("%s/%s/%s_pocket.pdb" % (self.home, self.id,self.id)):
            return toolkit.readfile("pdb", "%s/%s/%s_pocket.pdb" % (self.home, self.id,self.id), lazy=True, opt = self.opt).next()
        elif self.protein:
            return self.protein
        else:
            return None
    @property
    def ligand(self):
        if isfile("%s/%s/%s_ligand.mol2" % (self.home, self.id,self.id)):
            return toolkit.readfile("mol2", "%s/%s/%s_ligand.mol2" % (self.home, self.id,self.id), lazy=True, opt = self.opt).next()

Instances