API Basic#

add(to_molecular_system, from_molecular_system)

Adding elements from one molecular system into another.

append_structures(to_molecular_system, ...)

Appending structures from one molecular system into another.

are_multiple_molecular_systems(molecular_systems)

Checking whether a container holds only valid molecular systems.

compare(molecular_system, molecular_system_2)

Comparing two molecular systems or selected subsets of them.

concatenate_structures(molecular_systems[, ...])

Concatenate structures from a list of molecular systems into a single molecular system.

contains(molecular_system[, selection, ...])

Checking whether a molecular system contains specific elements or satisfies conditions.

convert(molecular_system[, to_form, ...])

Converting a molecular system into another form or set of forms.

copy(molecular_system[, output_filename, ...])

Creating an independent copy of a molecular system.

extract(molecular_system[, selection, ...])

Extracting a subset of atoms and/or structures from a molecular system.

get_attributes(molecular_system[, ...])

Retrieving available attributes from a molecular system.

get_form(molecular_system)

Retrieving the form of a molecular system.

get_label(molecular_system[, element, ...])

Generating label strings for selected elements of a molecular system.

get(molecular_system[, element, selection, ...])

Retrieving attribute values from a molecular system.

has_attribute(molecular_system, attribute[, ...])

Checking whether a molecular system has a specific attribute.

info(molecular_system[, element, selection, ...])

Display a summary table of a molecular system or selected elements.

is_a_molecular_system(molecular_system)

Verifying whether the input is a single valid molecular system.

is_composed_of(molecular_system[, ...])

Checking whether a molecular system is composed exclusively of specific elements.

iterator

merge(molecular_systems[, selections, ...])

Merging elements from multiple molecular systems into a new one.

remove(molecular_system[, selection, ...])

Removing atoms or structures from a molecular system.

select(molecular_system[, selection, ...])

Selecting elements from a molecular system.

set(molecular_system[, element, selection, ...])

Setting attribute values in a molecular system.

view([molecular_system, selection, ...])

Visualizing a molecular system.

where_is_attribute(molecular_system, attribute)

Locating the item where a specific attribute is found.