schrodinger.application.matsci.unique_species module¶

Module to calculate unique species from structure object

class schrodinger.application.matsci.unique_species.UniqueMolecules(struct)[source]¶

Bases: object

Class to calculate unique molecules in a structure.

__init__(struct)[source]¶

Constructs a new instance of UniqueMolecules

splitUniqueMolsUsingNumAtoms(mol_sts)[source]¶

Splits unique mols and non-unique molecules using number atoms. Unique molecules have unique number of atoms in the system.

Parameters: mol_sts (list) – A list of extracted molecule structures
Returns: The first element is the list of molecules with unique number of atoms and second element is the list of molecule that have non-unique number of atoms
Return type: tuple(list, list)

splitUniqueMolsUsingFormula(mol_sts)[source]¶

Splits unique mols and non-unique molecules using molecular formula. Unique molecules have a unique molecular formula.

Parameters: mol_sts (list) – A list of extracted molecule structures
Returns: The first element is the list of molecules with unique molecular formula and second element is the list of molecule that have non-unique molecular formula
Return type: tuple(list, list)

getUniqueMolsFromSmarts(mol_sts)[source]¶

Get representative molecule for each unique molecular SMARTS.

Parameters: mol_sts (list) – A list of extracted molecule structures
Returns: Representative structure for each molecule with unique molecular SMARTS
Return type: list(structure.Structure)

getUniqueMols()[source]¶

Get the molecule number of unique representative molecules in the structure

getUniqueStruct()[source]¶

Gets the structure comprising only unique representative molecules.