I am doing Chemistry > IO > SDF Reader which reads my file and is happy.
I then send it to Chemistry > cdk > lipinski's Rof5 which complains:
No CDK compatible column in input table
If I click Configure for Rof5 I get -- The dialog cannot be opened for the following reason:
No column in spec compatible to "CDKValue"
Any hints about what tool to read SDFs and send to Lipinski?
Any friendly manual to read?
Margaret
Ooops, I found it. Running
Ooops, I found it. Running now.
Bernd, Thanks for the help.
Bernd,
Thanks for the help. I find: schrodinger > Converters > Molecule to MAE
but can't find a Molecule to CDK anywhere.
Not under Chemistry > CDK > translators
Chemistry > translators has Molecule Type Cast and OpenBabel
Where should I look? What do I need to add?
Margaret
Hello Margaret, We obviously
Hello Margaret,
We obviously need to improve on the error messages. You need to process the output of the SD reader with the "Molecule to CDK" node, which will parse the structures into an appropriate format for the Lipinski node. Reason is that the Lipinski node is contributed from the CDK plugin, so it needs its desired input format.
Let us know if you have further questions.
Bernd