From: Flame: an open source framework for model development, hosting, and usage in production environments
Modeling task
Method
Source
Structure normalization
Standardiser
[34]
ChEMBL pipeline
[35, 36]
Molecular descriptors calculation
RDKit properties
[37]
RDKit md
RDKit Morgan fingerprints
Scaling
Raw
–
Autoscaling
[9]
Machine learning
RF
[9, 38]
SVM
[9, 39]
PLS
[9, 40]
XGBOOST
[41]
Conformal regression
[42, 43]