Features Available in PolyMetriX¶
The featurizers in PolyMetriX are classified into two categories: Chemical Featurizers: These focus on capturing the chemical characteristics of polymers, such as types of atoms, functional groups, and chemical bonds, providing insights into how molecular composition influences behavior. Topological Featurizers: These emphasize the structural and spatial arrangement of polymer components, assessing topology like connectivity and branching to understand their impact on material performance.
Featurizers Overview¶
Below is a detailed table of the featurizers available in PolyMetriX:
| Featurizer Name | Description | Type of Featurizer |
|---|---|---|
| NumHBondDonors | Counts hydrogen bond donors, indicating ability to form hydrogen bonds with water. | Chemical |
| NumHBondAcceptors | Counts hydrogen bond acceptors, reflecting interaction potential with water. | Chemical |
| NumRotatableBonds | Counts rotatable bonds, providing insights into flexibility and conformational freedom. | Chemical |
| NumRings | Counts total rings, affecting structural stability and molecular interactions. | Chemical |
| NumNonAromaticRings | Counts non-aromatic rings in the polymer structure. | Chemical |
| NumAromaticRings | Counts aromatic rings, influencing stability and reactivity. | Chemical |
| NumAtoms | Counts total atoms in the polymer. | Chemical |
| TopologicalSurfaceArea | Measures polar surface area, affecting interactions with polar solvents like water. | Chemical |
| FractionBicyclicRings | Fraction of bicyclic rings, impacting rigidity and thermal stability. | Chemical |
| NumAliphaticHeterocycles | Counts non-aromatic heterocycles with heteroatoms (e.g., N, O, S). | Chemical |
| SlogPVSA1 | Surface area contributing to octanol solubility, linked to lipophilicity. | Chemical |
| BalabanJIndex | Measures molecular complexity and connectivity of atoms. | Chemical |
| MolecularWeight | Calculates molecular weight, influencing solubility and other properties. | Chemical |
| Sp3CarbonCountFeaturizer | Counts sp3 carbons, providing info on 3D structure and solubility. | Chemical |
| Sp2CarbonCountFeaturizer | Counts sp2 carbons, indicating aromaticity and reactivity. | Chemical |
| MaxEStateIndex | Maximum electronic state index, reflecting charge distribution. | Chemical |
| SmrVSA5 | Molar refractivity sum for atoms with specific surface area (2.45–2.75). | Chemical |
| FpDensityMorgan1 | Density of substructure info in Morgan fingerprint. | Chemical |
| HalogenCounts | Counts halogen atoms (F, Cl, Br, I) in the molecule. | Chemical |
| BondCounts | Counts total bonds, indicating structural complexity and reactivity. | Chemical |
| BridgingRingsCount | Counts bridging rings, affecting structural stability and rigidity. | Chemical |
| MaxRingSize | Calculates the largest ring size in the molecule. | Chemical |
| HeteroatomCount | Counts heteroatoms (non-C, non-H) in heterocyclic rings. | Chemical |
| HeteroatomDensity | Density of heteroatoms in the molecule. | Chemical |
| HeteroatomDistanceStats | Statistics on distances between heteroatoms. | Chemical |
| NumSideChainFeaturizer | Counts sidechains, influencing crystallinity and density. | Topological |
| NumBackBoneFeaturizer | Counts backbone atoms in the polymer. | Topological |
| SideChainLengthFeaturizer | Measures sidechain length in the polymer. | Topological |
| BackBoneLengthFeaturizer | Measures backbone length in the polymer. | Topological |
| SidechainLengthToStarAttachmentDistanceRatioFeaturizer | Ratio of sidechain length to minimum distance from star nodes. | Topological |
| StarToSidechainMinDistanceFeaturizer | Minimum distance from star nodes to sidechains in edges. | Topological |
| SidechainDiversityFeaturizer | Counts structurally diverse sidechains using Weisfeiler-Lehman graph hash. | Topological |