MolecularDiffusion.modules.models.tabasco.chem.constants¶
Chemical constants and utilities for the tabasco project.
This module defines the canonical atom types and related mappings used throughout the project. The atom_dim in configs/globals/globals.yaml should match len(ATOM_NAMES).
Attributes¶
Module Contents¶
- MolecularDiffusion.modules.models.tabasco.chem.constants.ATOM_COLOR_MAP¶
- MolecularDiffusion.modules.models.tabasco.chem.constants.ATOM_NAMES = ['C', 'N', 'O', 'F', 'S', 'Cl', 'Br', 'I', '*']¶