One of the packages (chemprop_solvation) has a bug and needs to be updated in order for the SoluteML solvation tool to work properly on RMG-website. This PR will fix it.
Then the Solute parameter search tool on https://rmg.mit.edu/database/solvation/soluteSearch/ with Machine Learning Prediction (SoluteML) as an estimation method will work.
Test this by entering the following input:
[H][H] C(CBr)O c1ccccc1 C(C)(=O)O C1=CC=CC2=CC=CC=C12 lllllll Mg
Choose Machine Learning Prediction (SoluteML) as an estimation method and water as a solvent.
You should get a table showing results below:
One of the packages (chemprop_solvation) has a bug and needs to be updated in order for the SoluteML solvation tool to work properly on RMG-website. This PR will fix it.
Please run:
conda env update -f environment.ymlpip install git+https://github.com/bp-kelley/descriptastorusThen the Solute parameter search tool on https://rmg.mit.edu/database/solvation/soluteSearch/ with
Machine Learning Prediction (SoluteML)as an estimation method will work. Test this by entering the following input:[H][H] C(CBr)O c1ccccc1 C(C)(=O)O C1=CC=CC2=CC=CC=C12 lllllll MgChooseMachine Learning Prediction (SoluteML)as an estimation method andwateras a solvent. You should get a table showing results below: