frag_pele/PlopRotTemp_S_2017/ligand_prep.py
def convert_mae(ligands):
    """
       Desciption: From each structure retrieve
       a .mae file of the ligand in the receptor.
       Output:
            structure_mae: ligand
            res = residue
    """

    
    for structure in st.StructureReader(ligands):
        for residue in structure.residue:
            res = residue.pdbres.strip()
        str_name = "{}".format(res)
        try:
            structure.write(str_name + ".mae")
        except ValueError:
            str_name = "{}".format(res)
        finally:
            structure_mae = "{}.mae".format(str_name)
            structure.write(structure_mae)
    return structure_mae

       Desciption: From each structure retrieve
       a .mae file of the ligand in the receptor.
       Output:
            structure_mae: ligand
            res = residue
    
From each structure retrieve
a .mae file of the ligand in the receptor.
Output:
structure_mae: ligand
res = residue
From each structure retrieve a . mae file of the ligand in the receptor . Output : structure_mae : ligand res = residue
def convert_mae(ligands):
    for structure in st.StructureReader(ligands):
        for residue in structure.residue:
            res = residue.pdbres.strip()
        str_name = "{}".format(res)
        try:
            structure.write(str_name + ".mae")
        except ValueError:
            str_name = "{}".format(res)
        finally:
            structure_mae = "{}.mae".format(str_name)
            structure.write(structure_mae)
    return structure_mae
def convert_mae ( ligands ) : for structure in st . StructureReader ( ligands ) : for residue in structure . residue : res = residue . pdbres . strip ( ) str_name = "{}" . format ( res ) try : structure . write ( str_name + ".mae" ) except ValueError : str_name = "{}" . format ( res ) finally : structure_mae = "{}.mae" . format ( str_name ) structure . write ( structure_mae ) return structure_mae
Desciption: From each structure retrieve
a .mae file of the ligand in the receptor.
Desciption : From each structure retrieve a . mae file of the ligand in the receptor .
"""
       Desciption: From each structure retrieve
       a .mae file of the ligand in the receptor.
       Output:
            structure_mae: ligand
            res = residue
    """
ligands