spyrmsd.graph module
- spyrmsd.graph.adjacency_matrix_from_atomic_coordinates(aprops: ndarray, coordinates: ndarray) ndarray [source]
Compute adjacency matrix from atomic coordinates.
- Parameters
aprops (numpy.ndarray) – Atomic properties
coordinates (numpy.ndarray) – Atomic coordinates
- Returns
Adjacency matrix
- Return type
numpy.ndarray
Notes
This function is based on an automatic bond perception algorithm: two atoms are considered to be bonded when their distance is smaller than the sum of their covalent radii plus a tolerance value. 3
Warning
The automatic bond perceptron rule implemented in this functions is very simple and only depends on atomic coordinates. Use with care!
- 3
E. C. Meng and R. A. Lewis, Determination of molecular topology and atomic hybridization states from heavy atom coordinates, J. Comp. Chem. 12, 891-898 (1991).