コード例 #1
0
def searchPiGroupsLig(lig):
    # input : ligand atom lines (list)
    atoms = hf.getFlatAtoms(lig, flat_only = True)
    ligand_rings = findLigandRings(atoms)
    if ligand_rings:
        for r in ligand_rings.keys():
            if DEBUG: 
                print "+++"
                for a in ligand_rings[r]: print a[:-1]
                print "+++\n"
            ligand_rings[r] = atomsToVec(ligand_rings[r])
        return ligand_rings
    else:
        return False