OpenFF Recharge documentation

openff-recharge

openff.recharge.charges.library.LibraryChargeCollection

model openff.recharge.charges.library.LibraryChargeCollection

Bases: BaseModel

A library of charges sets that can be applied to molecules.

Fields

• parameters (List[openff.recharge.charges.library.LibraryChargeParameter])

field parameters: List[openff.recharge.charges.library.LibraryChargeParameter] [Required]

The library charges to apply.

to_smirnoff() → LibraryChargeHandler

Converts this collection of library charge parameters to a SMIRNOFF library charge parameter handler.

Return type

The constructed parameter handler.

classmethod from_smirnoff(parameter_handler: LibraryChargeHandler) → LibraryChargeCollection

Attempts to convert a SMIRNOFF library charge parameter handler to a library charge parameter collection.

Parameters

parameter_handler – The parameter handler to convert.

Return type

The converted bond charge correction collection.

vectorize(keys: List[Tuple[str, Tuple[int, ...]]]) → ndarray

Returns a flat vector of the charge increment values associated with each SMILES pattern in a specified list.

Parameters

keys – A list of tuples of the form (smiles, idx) that define those parameters in the charge_collection that should be trained.

Here idx is an index into the value field of the parameter uniquely identified by the smiles key.

Returns

• A flat vector of charge increments with shape=(n_smiles_i, 1) where

• n_smiles_i corresponds to the number of tagged atoms in SMILES pattern

• i.