二进制摩根分子指纹的输出

匿名 (未验证) 提交于 2019-12-03 00:32:02
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

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