`FormulaQuery`#

class biotite.database.pubchem.FormulaQuery(formula, allow_other_elements=False, number=None)[source]#

Bases: Query

A query that searches for compounds with the given molecular formula.

The formula can also be created from an AtomArray using the from_atoms() method.

Parameters:

formulastr: The molecular formula, i.e. each capitalized element with its count in the compound concatenated into a single string.
allow_other_elementsbool, optional: If set to true, compounds with additional elements, not present in the molecular formula, will also match.
numberint, optional: The maximum number of matches that this query may return. By default, the PubChem default value is used, which can be considered unlimited.

Examples

>>> print(search(FormulaQuery("C4H10", number=5)))
[..., ..., ..., ..., ...]
>>> atom_array = residue("ALA")
>>> print(search(FormulaQuery.from_atoms(atom_array, number=5)))
[..., ..., ..., ..., ...]

static from_atoms(atoms, allow_other_elements=False, number=None)#

Create the query from an the given structure by using its molecular formula.

Parameters:

atomsAtomArray or AtomArrayStack: The structure to take the molecular formula from.
allow_other_elementsbool, optional: If set to true, compounds with additional elements, not present in the molecular formula, will also match.
numberint, optional: The maximum number of matches that this query may return. By default, the PubChem default value is used, which can be considered unlimited.

Returns:

queryFormulaQuery: The query.

get_files()#

Get the POST file payload for this query.

Returns:

paramsdict (str -> object): The file payload.

get_input_url_path()#

Get the input part of the request URL.

Returns:

get_input_url_pathstr: The input part of the request URL. Must not contain slash characters at the beginning and end of the string.

get_params()#

Get the POST payload for this query.

Returns:

paramsdict (str -> object): The payload.

Gallery#

Enumeration of alkane isomers

FormulaQuery#

Gallery#

`FormulaQuery`#