new dataset

[t-kimber]

Description

This PR would allow to integrate a new data set to the maxsmi workflow.

Todos

• TBD

Questions

• Where is the data set stored? Is it available online? On a GitHub repo or other?
• What kind of format is data set? CSV, ...?
• What information does the data contain? SMILES and experimental measured values? Other?

Status

• Ready to go

[lewynli]

Hi Talia,

Thank you very much for responding. Please see my answer inline in italics below.

Where is the data set stored? Is it available online? On a GitHub repo or other?

The data set is private and not available online.

What kind of format is data set? CSV, ...?

CSV, although it can easily be reformatted to whatever format convenient for incorporation into the maxsmi workflow.

What information does the data contain? SMILES and experimental measured values? Other?

Currently, the data set contains SMILES and experimentally measured values of a series of small molecules. At a later time, we are planning to add binding energies from computational modeling to the dataset.