Hi
further to Noj's feature browser, this component extracts the atomic contributions from a model and highlights the positive contributions of regions of the molecule in red and negative contributions in blue.
Atoms that don't contribute are faded to grey.
NOTE
The "LearnedPropertyName" model needs to be based ONLY on fingerprints.
It is in run-to-completion mode
(This slows things down, but is not as memory intensive as merging for large datasets)
You can switch the run-to-completion off and merge on e.g. compound ID
Switch to false "ShowAtomAndBondPropertiesTables" in Molecular Table Viewer to not see the atom colour tables
Mult switches the relationship between red/blue and positive/negative contributions to the model
Of course this is provided as is etc. but will be more than interested in bugs, corrections, alternative colour schemes and related dialog etc.
Have fun
Brad
further to Noj's feature browser, this component extracts the atomic contributions from a model and highlights the positive contributions of regions of the molecule in red and negative contributions in blue.
Atoms that don't contribute are faded to grey.
NOTE
The "LearnedPropertyName" model needs to be based ONLY on fingerprints.
It is in run-to-completion mode
(This slows things down, but is not as memory intensive as merging for large datasets)
You can switch the run-to-completion off and merge on e.g. compound ID
Switch to false "ShowAtomAndBondPropertiesTables" in Molecular Table Viewer to not see the atom colour tables
Mult switches the relationship between red/blue and positive/negative contributions to the model
Of course this is provided as is etc. but will be more than interested in bugs, corrections, alternative colour schemes and related dialog etc.
Have fun
Brad