autofragment.core.chemistry

Chemistry utilities and periodic table data.

Functions

check_valence_satisfied(element, bond_order_sum)	Check if the total bond order satisfies the valence of the element.
estimate_formal_charge(element, bond_order_sum)	Estimate formal charge assuming octet rule for main group elements.
get_element_property(element, prop)	Get a property for an element.
get_valence_electrons(element)	Get number of valence electrons (group number) for main group elements.
infer_bond_order(element1, element2, distance)	Infer bond order from distance between two atoms.
is_aromatic_ring(bond_orders)	Check if a ring is aromatic based on bond orders.