Error while calculating Kappa Descriptor

[omkarfirame]

While calculating Kappa Descriptors I am facing following issue AttributeError: type object 'PeriodicTable' has no attribute 'nameTable'

[gadsbyfly]

These errors occur due to Rdkit package updates. You can install the early version of the Rdkit package. https://codeload.github.com/rdkit/rdkit/zip/Release_2019_03_1 You can also calculate the descriptor online. http://www.scbdd.com/chemdes/

[joseias]

Installing the suggested version for rdkit via conda install -c conda-forge/label/cf202003 rdkit didn't solve the issue in my case. A provisional workaround can be found in the attachment, basically:

• get rid of the deprecated PeriodicTable, lines 32 to 37
• change the GetPeriodicTable call, line 39
• change calls from: PeriodicTable.nameTable["C"][5] to periodicTable.GetRb0(6) PeriodicTable.nameTable[symb][5] to periodicTable.GetRb0(atNum) PeriodicTable.hallKierAlphas.get(symb, None) to Chem.GraphDescriptors.hallKierAlphas.get(symb, None)

kappa.txt

Thanks for the library, very useful.