[Rdkit-discuss] About PCA

Dear All. I want to do PCA with molecular fingerprint . So, I wrote following code. But, this code did not work . Does anyone have a suggestion? Thanks. Takayuki 1 from rdkit import Chem 2 from rdkit.Chem import AllChem 3 from rdkit.ML.Data import Stats 4 import numpy 5 import sys

Re: [Rdkit-discuss] About PCA

Hi Takayuki, I was able to run your code snippet without any errors (with different example molecules of course). Could possible explain in more detail what is not working for you? What version of RDKit are you using (from rdkit import rdBase;print rdBase.rdkitVersion) ? Niko On Jan 17, 2013,