embedding_maps module

class mlcg_tk.input_generator.embedding_maps.CGEmbeddingMap(embedding_map_dict)[source]

Bases: dict

General class for defining embedding maps as Dict

class mlcg_tk.input_generator.embedding_maps.CGEmbeddingMapCA[source]

Bases: CGEmbeddingMap

One-bead embedding map defined by:

  • CA : backbone alpha carbon, carrying aminoacid identity

class mlcg_tk.input_generator.embedding_maps.CGEmbeddingMapFiveBead[source]

Bases: CGEmbeddingMap

Five-bead embedding map defined by:

  • N : backbone nitrogen

  • CA : backbone alpha carbon (specialized for glycing)

  • C : backbone carbonyl carbon

  • O : backbone carbonyl oxygen

  • CB : residue-specific beta carbon

mlcg_tk.input_generator.embedding_maps.embedding_ca(atom_df)[source]

Helper function for mapping high-resolution topology to CA embedding map.

mlcg_tk.input_generator.embedding_maps.embedding_fivebead(atom_df)[source]

Helper function for mapping high-resolution topology to 5-bead embedding map.