autofragment.rules.matsci

Materials science fragmentation rules.

This module provides rules for solid-state and extended materials systems, including silica, zeolites, metal-organic frameworks (MOFs), and perovskites.

These rules handle the unique bonding patterns found in materials science applications where periodic structures and inorganic bonding dominate.

Classes

MOFLinkerRule([rule_action, ...])	Preserve organic linker molecules in MOFs.
MetalCarboxylateRule([rule_action, priority])	Allow breaking of Metal-Oxygen bonds in carboxylate linkers.
MetalNodeRule([rule_action, ...])	Preserve metal node coordination in materials.
PerovskiteOctahedralRule([rule_action, ...])	Preserve MO₆ octahedra in perovskites.
PolymerBackboneRule([rule_action, priority])	Manage polymer backbone fragmentation.
SilanolRule([rule_action, priority])	Preserve terminal silanol (Si-OH) groups.
SiloxaneBridgeRule([rule_action, priority])	Handle Si-O-Si siloxane bridge bonds.
ZeoliteAcidSiteRule([rule_action, priority])	Preserve Brønsted acid sites (Al-O-H-Si) in zeolites.