spyrmsd.io module
- spyrmsd.io.adjacency_matrix(mol) ndarray[source]
Adjacency matrix from RDKit molecule.
- Parameters:
mol – Molecule
- Returns:
Adjacency matrix of the molecule
- Return type:
np.ndarray
- spyrmsd.io.bonds(mol) List[Tuple[int, int]][source]
List of bonds.
- Parameters:
mol – Molecule
- Returns:
List of bonds
- Return type:
List[Tuple[int, int]]
Notes
A bond is defined by a tuple of (0-based) indices of two atoms.
- spyrmsd.io.load(fname: str)[source]
Load molecule from file.
- Parameters:
fname (str) – File name
- Return type:
- spyrmsd.io.loadall(fname: str)[source]
Load molecules from file.
- Parameters:
fname (str) – File name
- Return type:
List of molecules
- spyrmsd.io.numatoms(mol) int[source]
Number of atoms.
- Parameters:
mol – Molecule
- Returns:
Number of atoms
- Return type:
int
- spyrmsd.io.numbonds(mol) int[source]
Number of bonds.
- Parameters:
mol – Molecule
- Returns:
Number of bonds
- Return type:
int