polymon.data

dataset

dedup

featurizer

Summary of Supported Featurizers

Name	Featurizer	Attributes in Polymer
x	AtomFeaturizer	x
edge	BondFeaturizer	edge_index and edge_attr
pos	PosFeaturizer	pos
z	AtomNumFeaturizer	z
relative_position	RelativePositionFeaturizer	relative_position
seq	SeqFeaturizer	seq and seq_len
desc	DescFeaturizer	descriptors
monomer	RDMolPreprocessor	monomer

Available Feature Names

Feature Name	Available Features	Description
x		Node features (default set, polymon.setting.DEFAULT_ATOM_FEATURES).
	xenonpy_atom	XenonPy atom features
	cgcnn	CGCNN atom features
	source	Source features
z		Atomic numbers as integers
edge		Default edge features (bond)
	bond	Chemical bond features
	fully_connected_edges	Fully connected edge indices
	periodic_bond	Add bonds between attachment points to the chemical bonds
	virtual_bond	Add virtual bonds between virtual node and each other node
pos		3D coordinates
relative_position		The relative position of the atom to the nearest attachment
seq		SMILES sequence features
desc		Default descriptor features (rdkit2d)
	rdkit2d	RDKit 2D descriptors
	ecfp4	ECFP4 fingerprints
	rdkit3d	RDKit 3D descriptors
	mordred	Mordred descriptors
	maccs	MACCS keys
	oligomer_rdkit2d	RDKit 2D descriptors of the oligomer
	oligomer_mordred	Mordred descriptors of the oligomer
	oligomer_ecfp4	ECFP4 fingerprints of the oligomer
	xenonpy_desc	XenonPy composition descriptors
	mordred3d	Mordred 3D descriptors
	fedors_density	Estimated density from Fedors method
monomer		Preprocess molecule as monomer (remove attachment points)
polycl		Pretrained Polycl embeddings
polybert		Pretrained PolyBERT embeddings
gaff2_mod		Pretrained GAFF2 descriptors

polymer