Molecular Generation

smiles

string

required

Defaults to C124CN3C1.S3(=O)(=O)CC.C4C#N.[*{20-20}]

Molecular SMILES or SAFE sequence with masking segments in the form of "[*{min_tokens-max_tokens}]"

num_molecules

integer

1 to 1000

Defaults to 30

Number of molecules to be generated, which may be larger than the number of returned molecules because invalid molecules are removed.

temperature

string

0.01 to 10

Defaults to 1

Temperature scaling factor for Softmax sampling

noise

string

0 to 2

Defaults to 1

Noise factor for top-k sampling

step_size

integer

1 to 10

Defaults to 1

Diffusion step size - the number of masking tokens recovered by each inference.

scoring

string

enum

Defaults to QED

Type of scores for ranking

Allowed:

unique

boolean

Defaults to false

Return unique molecules only?

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