file:smi#

SMILES file format (.smi)

  • Technical Form Name: file:smi

  • Form Type: file

Added in version 1.0.0.

API documentation

  • Form adapter module: molsysmt.form.file_smi

Overview#

file:smi is a supported representation form in MolSysMT. SMILES file format (.smi)

Supported attributes#

The file:smi form container supports a total of 54 attributes:

Category

Subcategory / Level

Supported Attributes

Topological

Atom Level

atom_index, atom_name, atom_id, atom_type, formal_charge

Topological

Group Level

group_index, group_name, group_id, group_type

Topological

Component Level

component_index, component_name, component_id, component_type

Topological

Chain Level

chain_index, chain_name, chain_id, chain_type

Topological

Molecule Level

molecule_index, molecule_name, molecule_id, molecule_type

Topological

Entity Level

entity_index, entity_name, entity_id, entity_type

Topological

Bonds & Connectivity

bond_index, bond_id, bond_type, bond_order, bonded_atoms, bonded_atom_pairs, inner_bonded_atoms, inner_bonded_atom_pairs, inner_bond_index, n_bonds, n_inner_bonds

Topological

Element Counts

n_atoms, n_groups, n_components, n_chains, n_molecules, n_entities, n_bonds, n_inner_bonds, n_amino_acids, n_nucleotides, n_ions, n_waters, n_small_molecules, n_peptides, n_proteins, n_dnas, n_rnas, n_lipids, n_polysaccharides, n_saccharides

Structural

Other Attributes

atom_index, n_atoms

Implemented operations#

The form adapter module molsysmt.form.file_smi implements the following functions and modules:

Function / Module

Description

extract()

Extracts a subset of atoms, groups, or structures into a new file:smi instance.

copy()

Creates an independent deep copy of the file:smi object in memory.

add()

Adds elements from another system into an existing file:smi instance.

merge()

Merges multiple systems into a single combined file:smi object.

get_topological_attributes

Module containing getters for topological attributes.

get_structural_attributes

Module containing getters for structural attributes.

set

Module containing setters for updating coordinates, box dimensions, or attributes in-place.

iterators

Module providing iterators for streaming trajectory frames and structures.

has_attribute()

Checks whether a specific attribute name is supported by file:smi.

is_form()

Returns True if the provided object is an instance of file:smi.

Note

Each form adapter in MolSysMT implements only the specific functions that are meaningful for its data model.

Supported conversions#

The following table lists all direct conversion functions implemented in molsysmt.form.file_smi:

Target Form

Form Type

API Documentation

file:smi

file

to_file_smi()

molsysmt.Topology

class

to_molsysmt_Topology()

rdkit.Mol

class

to_rdkit_Mol()

string:smiles

string

to_string_smiles()

See also

Foundations & Object Architecture:

  • The Molecular System: The fundamental definition of a molecular system, forms, and attributes in MolSysMT.

  • MolSys: In-depth architectural guide on the native molsysmt.MolSys container.

  • Topology: Architectural specification of the native Topology object.

  • Structures: Architectural specification of the native Structures object.

Form Tools & Conversions: