Alkane Generators

conformer_rl.molecule_generation.generate_alkanes.generate_straight_alkane(num_atoms: int) → rdkit.Chem.Mol

Generates a straight alkane chain

Parameters

num_atoms (int) – Number of atoms in the molecule.

conformer_rl.molecule_generation.generate_alkanes.generate_branched_alkane(num_atoms: int) → rdkit.Chem.Mol

Generates a branched alkane.

Parameters

num_atoms (int) – Number of atoms in molecule to be generated.