toolkits

Uniform API for performing common cheminformatics tasks / queries

Classes

SYMBOLS

dict() -> new empty dictionary dict(mapping) -> new dictionary initialized from a mapping object's (key, value) pairs dict(iterable) -> new dictionary initialized as if via: d = {} for k, v in iterable: d[k] = v dict(**kwargs) -> new dictionary initialized with the name=value pairs in the keyword argument list. For example: dict(one=1, two=2).

TYPE_CHECKING

bool(x) -> bool

VdWRadiiType

Functions

apply_mdl_aromaticity_model

Returns whether each atom and bond in a molecule is aromatic or not according to the MDL aromaticity model.

compute_vdw_radii

Computes the vdW radii of each atom in a molecule

get_atom_symmetries

Returns indices that describe which atoms in a molecule a topologically symmetrical.

match_smirks

Attempt to find the indices (optionally unique) of all atoms which match a particular SMIRKS pattern.

molecule_to_tagged_smiles

Returns a SMILES pattern whereby each atom has been tagged with a specified index

`SYMBOLS`	dict() -> new empty dictionary dict(mapping) -> new dictionary initialized from a mapping object's (key, value) pairs dict(iterable) -> new dictionary initialized as if via: d = {} for k, v in iterable: d[k] = v dict(**kwargs) -> new dictionary initialized with the name=value pairs in the keyword argument list. For example: dict(one=1, two=2).
`TYPE_CHECKING`	bool(x) -> bool
`VdWRadiiType`

`apply_mdl_aromaticity_model`	Returns whether each atom and bond in a molecule is aromatic or not according to the MDL aromaticity model.
`compute_vdw_radii`	Computes the vdW radii of each atom in a molecule
`get_atom_symmetries`	Returns indices that describe which atoms in a molecule a topologically symmetrical.
`match_smirks`	Attempt to find the indices (optionally unique) of all atoms which match a particular SMIRKS pattern.
`molecule_to_tagged_smiles`	Returns a SMILES pattern whereby each atom has been tagged with a specified index