vermouth.selectors module

Provides helper function for selecting part of a system, e.g. all proteins, or protein backbones.

vermouth.selectors.filter_minimal(molecule, selector)[source]

Yield the atom keys that match the selector.

The selector must be a function that accepts an atom as a argument. The atom is passed as a node attribute dictionary. The selector must return True for atoms to keep in the selection.

The function can be used to build a subgraph that only contains the selection:

selection = molecule.subgraph(
     filter_minimal(molecule, selector_function)
Yields: – Keys of the atoms that match the selection.


Return True if all the residues in the molecule are protein residues.

The function tests if the residue name of all the atoms in the input molecule are in PROTEIN_RESIDUES.


molecule (Molecule) – The molecule to test.

Return type:


vermouth.selectors.proto_multi_templates(node, templates, ignore_keys=())[source]

Return True is the node matched one of the templates.

Return type:


vermouth.selectors.proto_select_attribute_in(node, attribute, values)[source]

Return True if the given attribute of the node is in a list of values.

To be used as a selector, the function must be wrapped in a way that it can be called without the need to explicitly specify the ‘attribute’ and ‘values’ arguments. This can be done using functools.partial():

>>> # select an atom if its name is in a given list
>>> to_keep = ['BB', 'SC1']
>>> select_name_in = functools.partial(
...     proto_select_attribute_in,
...     attribute='atomname',
...     values=to_keep
... )
>>> select_name_in(node)
  • node (dict) – The atom/node to consider.

  • attribute (str) – The key to look at in the node.

  • values (list) – The values the node attribute can take for the node to be selected.

Return type:



Returns True for all particles.


Returns True if node is in a protein backbone.


Return True if the atom have a position.

An atom is considered as not having a position if: * the “position” key is not defined; * the value of “position” is None; * the coordinates are not finite numbers.


atom (dict)

Return type: