User story;
As a person doing hazard assessment using QSPRpred, I want to be able to compare my input molecule to molecules in the training set. During the review webinar we got the comment that it would be nice if we highlighted structural differences / similarities in the images of the input and nearest neighbor. This would make it more clear where the input differs from the training set.
Background;
Currently we show the molecular structure of the input molecule as well as the structure of the nearest neighbor in the training set without any highlighting
Design notes:
need to decide if to color the maximum common substructure of color the differing sides
would also be nice if the maximum common substructure was displayed in the same orientation for both molecules (i.e. not rotated)
Acceptance:
does the highlighting work for a variety of input molecules (very similar as well as very different)
User story;
As a person doing hazard assessment using QSPRpred, I want to be able to compare my input molecule to molecules in the training set. During the review webinar we got the comment that it would be nice if we highlighted structural differences / similarities in the images of the input and nearest neighbor. This would make it more clear where the input differs from the training set.
Background;
Currently we show the molecular structure of the input molecule as well as the structure of the nearest neighbor in the training set without any highlighting
Design notes:
need to decide if to color the maximum common substructure of color the differing sides
would also be nice if the maximum common substructure was displayed in the same orientation for both molecules (i.e. not rotated)
Acceptance:
does the highlighting work for a variety of input molecules (very similar as well as very different)