biotite.structure.io.write_structure_to_ctab

biotite.structure.io.write_structure_to_ctab(atoms, default_bond_type=8)[source]

Convert an AtomArray into a MDL connection table (Ctab). 1

Parameters
atomsAtomArray

The array must have an associated BondList.

Returns
ctab_lineslines of str

The lines containing the ctab. The lines begin with the counts line and end with the M END .line

default_bond_typeint

Bond type fallback in the Bond block if a bond has no bond_type defined in atoms array.

References

1

A. Dalby, J. G. Nourse, W. D. Hounshell, A. K. I. Gushurst, D. L. Grier, B. A. Leland, J. Laufer, “Description of several chemical structure file formats used by computer programs developed at Molecular Design Limited,” Journal of Chemical Information and Computer Sciences, vol. 32, pp. 244–255, May 1992. doi: 10.1021/ci00007a012