二进制摩根分子指纹的输出

If you are referring to the number of bits in a circular/Morgan fingerprint, you can set this directly in RDKit using the 'nBits' parameter. For example:

>>from rdkit import Chem

>>from rdkit.Chem import AllChem

>>mol = Chem.MolFromSmiles('c1ccccc1')

>>fp = AllChem.GetMorganFingerprintAsBitVect(mol, radius=2, nBits=512)

If you wish to access the fingerprint data, you can e.g. access methods which tell you which bits are 'on', or the entire bitstring itself:

>>bits = fp.ToBitString()

>>[out] "0000000000000000................00000000000000000"

>>len(bits)

>>[out] 512

其他分子指纹

http://www.rdkit.org/docs/GettingStartedInPython.html#fingerprinting-and-molecular-similarity