xdatbus.fun_bld

Attributes

`RDKIT_AVAILABLE`
`BIOTITE_AVAILABLE`
`BIOTITE_AVAILABLE`

Functions

`pos2bpdb`(poscar_path, output_path)	Convert the POSCAR file to a PDB file which can be read by biotite.
`rm_bond`(pdb_file_path, element1, element2, ...)	This function removes CONECT records involving bonds between element1 and element2.

Module Contents

xdatbus.fun_bld.RDKIT_AVAILABLE = True

xdatbus.fun_bld.BIOTITE_AVAILABLE = True

xdatbus.fun_bld.pos2bpdb(poscar_path, output_path)

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

poscar_pathstr
Input path of the POSCAR file

output_pathstr
Output path of the PDB file

xdatbus.fun_bld.BIOTITE_AVAILABLE = True

xdatbus.fun_bld.rm_bond(pdb_file_path, element1, element2, output_file_path)

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

pdb_file_pathstr
Input path of the PDB file

element1str
The first element in the bond to remove

element2str
The second element in the bond to remove

output_file_pathstr
Output path of the PDB file