Common properties¶

Important

This page provides a concise list of available properties, grouped by function. Detailed descriptions of each property can be found in the API section.

Tip

If you're dealing with multiple molecules, check out the "Featurizers" section for tips on enhancing speed and parallelization.

Overview¶

The Molecule class offers a wide range of accessible properties.

You can access almost all properties like this:

n = molecule.num_atoms

Replace num_atoms with any of the options below to explore further.

Metadata & Content¶

name
metadata
comment

Note

These are only accessible when Molecules are loaded from an SDF str/file.

Composition¶

formula
elements

Molecular Weight¶

molecular_weight
molecular_weight_exact
molecular_weight_heavy_atoms

Stereochemistry¶

num_stereocenters

Conformers¶

num_conformers

Warning

This may be removed as conformers should be separate Molecule objects.

Bonding¶

num_bonds
num_bonds_rotatable
frac_c_sp3

Atom counting¶

num_atoms
num_atoms_heavy
num_h_acceptors
num_h_donors
num_heteroatoms
num_c_atoms
num_halogen_atoms
get_num_atoms_of_atomic_number() (method)
get_num_atoms_of_atomic_symbols() (method)

Electron counting¶

num_electrons_valence
num_electrons_radical

Rings & Aromaticity¶

num_rings
num_rings_aromatic
num_ring_families
rings
ring_sizes
ring_size_min
ring_size_max
num_aliphatic_carbocycles
num_aliphatic_heterocycles
num_aromatic_heterocycles
num_saturated_carbocycles
num_saturated_heterocycles
num_rings_saturated

Energy States¶

max_abs_e_state_index
max_e_statate_index
min_abs_e_state_index
min_e_state_index

Partial Charges¶

max_abs_partial_charge
max_partial_charge
min_abs_partial_charge
min_partial_charge

Predicted Properties¶

log_p_rdkit
tpsa_rdkit
molar_refractivity_rdkit
ipc
synthetic_accessibility

Substructure Components¶

(still under development) Methods that map to the smarts_sets module will be added.