MolecularDiffusion.utils.substituent_geometries¶
Bundled idealized substituent geometries for outpaint skeleton init.
Each entry is a clean fragment in a local frame where the attachment atom is row 0, positioned ~one bond length along +x from an implicit connector at the origin (so the outward bond points along +x). Only the coordinates are used as a geometry prior for the to-be-generated atoms; element symbols are kept for family/size selection, not for atom typing (node features are randomized and denoised).
Attributes¶
Module Contents¶
- MolecularDiffusion.utils.substituent_geometries.SUBSTITUENT_GEOMETRIES¶