[Rdkit-discuss] RDKit Pandas iterate through all Descriptors for compounds in dataframe

Hi RDKit community,I would like to ask if it is possible to calculate (iterate over) all the available descriptors for a set of compounds loaded in a pandas dataframe.I have found a few examples doing the same with a "mols" list.Thanks,Bill

Re: [Rdkit-discuss] Error if run Draw in Python

Hi I'm no Python expert, but I think the problem is that Python doesn't (by default) do filename globbing. As a result it doesn't understand the significance of the ~ character in your directory path and tries to interpret it literally. The simple solution is to just give a path that can be

Re: [Rdkit-discuss] Naming files in a loop

Hi, I don't know the version of python you use, but the following code must be effective in python 3.5 or so: for i in chemicals: Draw.MolToFile(i, 'Desktop/{}.png'.format(i) ) Or you should use zip() for the for-loop to insert corresponding compounds' names. Best, Shojiro On Wed, Jul 11,