cgsmiles.coordinates module

Handle 3D embeddings.

cgsmiles.coordinates.embedd_cg_molecule_via_rdkit(cg_mol, aa_mol)[source]

Generates coordinates for a cgmolecule by embedding the all-atom molecule and subsquently forward mapping those coordinates to CG resolution. The all-atom molecule coordinates are generated using the Rdkit scheme.

Parameters:
cgsmiles.coordinates.forward_map_molecule(cg_mol, aa_mol)[source]

Forward map the positions of an all-atom molecule to a coarse-grained molecule. Positions are updated in the CG molecule.

Parameters: