nk1g09 / qsar_graphs Goto Github PK

In some examples the 'state' of the svg can be saved through the use of # hashes dependent on the variables used.

For example plotting ALOGPs and EC50 would have some address which had #ALOGPs-EC50 or such like.

Need to look into the methods for doing this. It would be useful for trying to share a link.

It may also need to include a reference to which datafile it is using (if functionality is added to allow upload of a datafile)

InChi is displayed in a div in order to allow text wrapping, however the position of the div is absolute from the position of the body and does not take into account the fact that the svg does not necessarily start at the same position as the body.

Need to take some value of current x position, current y position and position the div from that

If a set of values are plotted for which one row is missing a value (e.g. prodigiosine missing a pka value) then the value is set to zero.

It should be flagged that the value is missing, either by formatting the point on the plot or by skipping the point, so it is not plotted. But it would be useful to note any points which have been excluded because of missing values.

Currently allows a dropdown selection of all row headers, this includes all not columns and not only those which contain numeric data which can be plotted.

Two possible solution methods:

• remove any options which are not numeric (filter the dropdown)
• upon selection if the option is not numeric then produce an error and require the user to select a different option to plot

If there is no inchi value for a compound it does not display that in the box where the image would display, instead the area is just blank.

It should be replaced by saying 'this compound does not have an InChi'
Or if the inchi/smiles does not return a compound i.e. if it is incorrectly constructed there should be a message