When some of the expriments data is missing?

[kexul]

Hi, I recently used this package to generate some statistical data, it failed when some of the molecules' experiment values were not provided. Is there a solution to this kind of data?

Error:

line 97, in generate_graph_from_results of wrangle.py
    node[1]["exp_DG"] = self.results["Experimental"][name].DG
KeyError: 'mol20'

[richardjgowers]

Hi @kexul

Can you give a bit more context into what you were doing that failed?

[kexul]

Sure @richardjgowers, I'd like to use some intermediate molecules to bridge the complex perturbations when doing relative free energy calculations, these intermediate molecules do not have experiment value.

For example, this is an input CSV file for cinnabar:

# Experiment 
mol1, 1
mol2, 2
mol3, 3

# Calculate
mol1, mol2, -1
mol2, intermidiate_mol, 0.5
intermidiate_mol, mol3, 0.5
mol3, mol1, -2

Then the above error will occur.

[richardjgowers]

hi @kexul see my comment here: #82 (comment)

this is something which will soon be supported