RDKit分子指纹有什么区别：Fingerprints.FingerprintMols和Chem.RDKFingerprint？
What is the difference between RDKit's molecule fingerprints: Fingerprints.FingerprintMols and Chem.RDKFingerprint?
谁能告诉我在制作分子指纹时什么时候应该使用 FingerprintMols.FingerprintMol 而不是 Chem.RDKFingerprint？这是两个选项：
fps = [FingerprintMols.FingerprintMol(x, minPath=1, maxPath=7, fpSize=2048,
bitsPerHash=2, useHs=True, tgtDensity=0.0,
minSize=128, fingerprinter=Chem.RDKFingerprint) for x in ms]
fps = [Chem.RDKFingerprint(x, ) for x in ms]
FingerprintMols.FingerprintMol效率更高吗？
我不太确定您对更高效的定义是什么？但准确地说，FingerprintMol 是一个小包装器，实现最多是对付 Java 和 PostgreSQL。您可以从文档中看到它：utility functionality for fingerprinting sets of molecules includes a command line app for working with fingerprints and databases
谁能告诉我在制作分子指纹时什么时候应该使用 FingerprintMols.FingerprintMol 而不是 Chem.RDKFingerprint？这是两个选项：
fps = [FingerprintMols.FingerprintMol(x, minPath=1, maxPath=7, fpSize=2048,
bitsPerHash=2, useHs=True, tgtDensity=0.0,
minSize=128, fingerprinter=Chem.RDKFingerprint) for x in ms]
fps = [Chem.RDKFingerprint(x, ) for x in ms]
FingerprintMols.FingerprintMol效率更高吗？
我不太确定您对更高效的定义是什么？但准确地说，FingerprintMol 是一个小包装器，实现最多是对付 Java 和 PostgreSQL。您可以从文档中看到它：utility functionality for fingerprinting sets of molecules includes a command line app for working with fingerprints and databases