BondingProperties
The set of properties that depend only on bonding and that kind of format
@classmethod
get_prop_adjacency_matrix(cls, atoms, bonds):
Returns the adjacency matrix for the molecule
bonds:Iterable[int]:returns:_
@classmethod
get_prop_connectivity(cls, atoms, bonds):
Returns the adjacency matrix for the molecule
bonds:Iterable[int]:returns:_
@classmethod
get_prop_fragments(cls, atoms, bonds):
Returns the fragments for the molecule
bonds:Iterable[int]:returns:_
@classmethod
get_prop_zmat_ordering(cls, atoms, bonds):
Gets a guessed Z-matrix ordering for the molecule with connectivity defined by bonds based on the following:
- Fragments are separated out
- The atom with the highest degree of connectivity in each fragment is chosen as the fragment “label”
- Fragments are ordered by connectivity of the label from high to low
- Fragment labels reference each other with: a) the second label on the x-axis b) the 3rd in the xy-plane c) all others relative to the first three
- All other atoms are sorted first by fragment label, then by connection to the fragment label, and then by connectivity
- Atoms reference each other based on the following:
a) if the atom has one bond:
i) the atom it is bound to
ii) the lowest-connectivity atom that one is bound to
iii) the second-lowest-connectivity atom OR the next fragment label
b) if the atom has two bonds:
i) the highest-connectivity atom it is bound to
ii) the lowest-connectivity atom it is bound to
iii) the lowest-connectivity atom (i) is bound to
c) if the atom has three bonds:
i) the highest-connectivity atom it is bound to
ii) the lowest-connectivity atom it is bound to
iii) the second-highest connectivity atom it is bound to
if any of these atoms do not exist, the fragment labels will be used in their place
bonds:Any:returns:_
@classmethod
get_prop_guessed_bonds(cls, mol, tol=1.05, guess_type=True, covalent_radius_scaling=1.1):
Guesses the bonds for the molecule by finding the ones that are less than some percentage of a single bond for that pair of elements
:returns:_