ModelConfig
- model openff.nagl.config.model.ModelConfig[source]
The configuration class for a GNNModel
- field atom_features: List[AtomicElement | AtomHybridization | AtomConnectivity | AtomIsAromatic | AtomIsInRing | AtomInRingOfSize | AtomFormalCharge | AtomAverageFormalCharge | AtomGasteigerCharge | AtomElementPeriod | AtomElementGroup | AtomTotalBondOrder | AtomElectronAffinity | AtomElectrophilicity | AtomElectronegativityAllredRochow] [Required]
Atom features to use
- field bond_features: List[BondIsAromatic | BondIsInRing | BondInRingOfSize | WibergBondOrder | BondOrder] [Optional]
Bond features to use. Not all architectures support bond features
- field convolution: ConvolutionModule [Required]
Convolution config to pass molecular graph through
- field readouts: Dict[str, ReadoutModule] [Required]
Readout configs to map convolution representation to output
- to_simple_dict()[source]
Create a simple dictionary representation of the model config
This simplifies the representation of atom and bond features
- property n_atom_features: int
The number of features used to represent an atom