Wout Van Eynde

Project workflows

6

Hello, I had some questions regarding setting up my own project using the Reinforcement_Learning notebook: - The scoring function makes use of the Aurora kinase model in the demo. If...

ChemProp classifier warnings

7

When I use the following code: from optunaz.utils.preprocessing.splitter import Random from optunaz.utils.preprocessing.deduplicator import KeepMedian from optunaz.config.optconfig import ChemPropHyperoptClassifier from optunaz.descriptors import SmilesBasedDescriptor, SmilesFromFile config = OptimizationConfig( data=Dataset( input_column="Smiles", # Smiles...

[Question]: Energy differences between WT and mutation

3

Is it possible to use the software for the calculation of energy differences between a WT monomer and a mutated monomer, both of them are not a complex, so I...

Sulfonamide conversion PDB to SDF

5

## Environment Information Open Babel version: 3.1.0 Operating system and version: Ubuntu 22.04.5 LTS ## Expected Behavior There should be single bonds between the sulfur and its atoms or the...