Re: [Rdkit-discuss] Generating Fingerprints from Smiles or Mol

Hi Jason, This gist shows how to generate fingerprints for the molecules in a pandas dataframe and then use them to do similarity searches: https://gist.github.com/greglandrum/045ccf8009fde91fc985864e70ee72a1 This is a reasonably efficient way of working with a smallish (<10K) number of

Re: [Rdkit-discuss] 转发: Reading the fingerprint

Hi Xuan, The easiest way to do this, and the one I'd recommend using most of the time, is using Python's builtin pickle mechanism: In [5]: fp = Chem.RDKFingerprint(m) In [6]: import pickle In [7]: fp2 = pickle.loads(pickle.dumps(fp)) In [8]: fp == fp2 Out[8]: True But you can also use pure

[Rdkit-discuss] Generating Fingerprints from Smiles or Mol

Hi Everyone! I'm a newbie making the shift from RDKit in KNIME to working with the full package. I have been working (hacking) my through the tutorials I could find pandas, Jupyter, RDKit etc. I'm using RDKit in the anaconda 3 environment. I'm struggling to figure out how to do what I imagine

[Rdkit-discuss] 转发: Reading the fingerprint

发件人: Cao Xuan 发送时间: 2019年1月3日 0:25 收件人: rdkit-discuss@lists.sourceforge.net 主题: Reading the fingerprint Hi All, Is that possible to store the fingerprint on disk in string or byte format, and then read the fingerprint by initialize an empty