xdatbus.fun_bld
===============

.. py:module:: xdatbus.fun_bld


Attributes
----------

.. autoapisummary::

   xdatbus.fun_bld.RDKIT_AVAILABLE
   xdatbus.fun_bld.BIOTITE_AVAILABLE
   xdatbus.fun_bld.BIOTITE_AVAILABLE


Functions
---------

.. autoapisummary::

   xdatbus.fun_bld.pos2bpdb
   xdatbus.fun_bld.rm_bond


Module Contents
---------------

.. py:data:: RDKIT_AVAILABLE
   :value: True


.. py:data:: BIOTITE_AVAILABLE
   :value: True


.. py:function:: pos2bpdb(poscar_path, output_path)

   Convert the POSCAR file to a PDB file which can be read by biotite.

       Parameters
       ----------
       poscar_path : str
           Input path of the POSCAR file
       output_path : str
           Output path of the PDB file


.. py:data:: BIOTITE_AVAILABLE
   :value: True


.. py:function:: rm_bond(pdb_file_path, element1, element2, output_file_path)

   This function removes CONECT records involving bonds between element1 and element2.

       Parameters
       ----------
       pdb_file_path : str
           Input path of the PDB file
       element1 : str
           The first element in the bond to remove
       element2 : str
           The second element in the bond to remove
       output_file_path : str
           Output path of the PDB file