Functions¶
-
class
razi.functions.
BaseFunction
(*arguments, **kwargs)¶ Represents a database function.
When the function is used on a molecule column additional arguments are set using __call__. The column or molecule the function is called on is stored inside the constructor (see ChemicalComparator.__getattr__()). When the function is called directly all arguments are set using the constructor.
-
class
razi.functions.
functions
¶ Functions that are supported by most databases
-
class
functions.
tpsa
(*arguments, **kwargs)¶ Computes the topological polar surface area for a
Molecule
-
class
functions.
hba
(*arguments, **kwargs)¶ Returns the number of hydrogen-bond acceptors for a
Molecule
-
class
functions.
hbd
(*arguments, **kwargs)¶ Returns the number of hydrogen-bond donors for a
Molecule
-
class
functions.
num_hetatoms
(*arguments, **kwargs)¶ Returns the number of hetero atoms in a
Molecule
-
class
functions.
num_hvy_atoms
(*arguments, **kwargs)¶ Returns the number of heavy atoms in a
Molecule
-
class
functions.
num_rotatable_bonds
(*arguments, **kwargs)¶ Returns the number of rotatable bonds in a
Molecule
-
class
functions.
equals
(*arguments, **kwargs)¶ Returns true if two
Molecule
objects represent the same structure.
-
class
functions.
contains
(*arguments, **kwargs)¶ Returns true if the second argument represents a substructure of the
Molecule
object. If the second argument is a string, SMILES semantic is assumed (the string is coerced toMolecule
type).
-
class
functions.
contained_in
(*arguments, **kwargs)¶ Superstructure test. Returns true if the first argument represents a fragment of the
Molecule
object passed as second argument.
-
class
functions.
match
(*arguments, **kwargs)¶ Returns true if the second argument represents a substructure of the
Molecule
object. If the second argument is a string, SMARTS semantic is assumed (the string is coerced toQMolecule
type).
-
class
functions.
morgan_b
(*arguments, **kwargs)¶ Returns a
BitFingerprint
which is the bit vector Morgan fingerprint for a molecule using connectivity invariants. The second argument provides the radius. This is an ECFP-like fingerprint.
-
class
functions.
morgan_feat_b
(*arguments, **kwargs)¶ Returns a
BitFingerprint
which is the bit vector Morgan fingerprint for a molecule using chemical-feature invariants. The second argument provides the radius. This is an FCFP-like fingerprint.
-
class
functions.
atompair_b
(*arguments, **kwargs)¶ Returns a
BitFingerprint
which is the bit vector atom-pair fingerprint for a molecule.
-
class
functions.
torsion_b
(*arguments, **kwargs)¶ Returns a
BitFingerprint
which is the bit vector topological-torsion fingerprint for a molecule.
-
class
functions.
layered_b
(*arguments, **kwargs)¶ Returns a
BitFingerprint
which is the layered fingerprint for a molecule. This is an experimental substructure fingerprint using hashed molecular subgraphs.
-
class
functions.
morgan_c
(*arguments, **kwargs)¶ Returns a
CntFingerprint
which is the count-based Morgan fingerprint for a molecule using connectivity invariants. The second argument provides the radius. This is an ECFP-like fingerprint.
-
class
functions.
morgan_feat_c
(*arguments, **kwargs)¶ Returns a
CntFingerprint
which is the count-based Morgan fingerprint for a molecule using chemical-feature invariants. The second argument provides the radius. This is an FCFP-like fingerprint.
-
class
functions.
atompair_c
(*arguments, **kwargs)¶ Returns a
CntFingerprint
which is the count-based atom-pair fingerprint for a molecule.
-
class
functions.
torsion_c
(*arguments, **kwargs)¶ Returns a
CntFingerprint
which is the count-based topological-torsion fingerprint for a molecule.
-
class
functions.
tanimoto_similarity
(*arguments, **kwargs)¶ Returns the Tanimoto similarity between two fingerprints of the same type (either two
CntFingerprint
or twoBitFingerprint
values).
-
class
functions.
tanimoto_similar
(*arguments, **kwargs)¶ Returns true if the Tanimoto similarity between two fingerprints is higher than the currently set threshold value.
-
class
functions.
dice_similarity
(*arguments, **kwargs)¶ Returns the Dice similarity between two fingerprints of the same type (either two
CntFingerprint
or twoBitFingerprint
values).
-
class
functions.
dice_similar
(*arguments, **kwargs)¶ Returns true if the Dice similarity between two fingerprints is higher than the currently set threshold value.
-
class