smirnoff
Classes
- Fields
- Fields
A data class to track how the target will effect the target parameters and the prior values/ starting values.
This schema identifies new smirks patterns and the corresponding atoms they should be applied to.
- Fields
- Fields
- Fields
- Fields
- Fields
- Fields
- Fields
- Fields
Functions
A helper function to get the SMIRNOFFParameter class from the parameter type.
Make sure the supplied smirks has the correct number of tagged atoms.