smirks

Classes

SMIRKSGenerator

Generates a set of smirks that describe the requested force groups of the molecule, these can be bespoke or simply extract the current values from the target forcefield.

SMIRKSettings

Settings for the generation of SMIRKS patterns via the SMIRKSGenerator.

Functions

compare_smirks_graphs

Compare two smirks schema based on the types of smirks they cover.

get_cached_torsion_parameters

For a given molecule update the input parameter with cached values if an equivalent parameter can be found in the cached list.

make_smirks_attribute_graph

Make a new nx.Graph from the environment with attributes.

`SMIRKSGenerator`	Generates a set of smirks that describe the requested force groups of the molecule, these can be bespoke or simply extract the current values from the target forcefield.
`SMIRKSettings`	Settings for the generation of SMIRKS patterns via the SMIRKSGenerator.

`compare_smirks_graphs`	Compare two smirks schema based on the types of smirks they cover.
`get_cached_torsion_parameters`	For a given molecule update the input parameter with cached values if an equivalent parameter can be found in the cached list.
`make_smirks_attribute_graph`	Make a new nx.Graph from the environment with attributes.