The LEIs representing LEH (Hopkins) and LEP are shown in the X,Y Coordinates at the Map Viewer, but not data is available.
The LEP and LEH data must be calculated for the existing Molecules using the exisitng Java app (Developed by A. Cortes) or a new one.

Use a pyhton script to update and imrpove the current datasets

Bug in the 'on the fly' counting of NPOL, when the SMILES contain a character 'n' (lower case N), meaning that they are included in aromatic rings. This needs to be corrected, as this problem is very prominent whe using the import CSV, SMI feature

It just occurred to me that another option that could enhance the value of the 'userset' would be
to extract data from the available datasets in the AtlasCBS (BindingDB, PDBBind, ChEMBL) and
upload them to the 'Userset' from within the AtlasCBS. That is to say, get a map for a specific target,
explore it, analyze it and then realize that it could be useful and then 'upload this target dataset' to
your own userset without having to export it as a CSV, change the format and then read it again, back
into your dataset. Currently, the two formats (export) and import are incompatible.
Let's discuss this in our next session, but I would like you to open an new 'issue' in 'github' with this.
In this way you can see that I am already using the 'github'.
One more thing to learn and follow up for the AtlasCBS project.

I am adding these comments in English thinking of the possible access by your supervisor in Cambridge, to monitor the 'past' of the project. Eventually you might invite him.

Polypharmacology. Idea that an 'approved' or active compound against a certain target could also be found (in the database) be active for another, (related or unrelated) target. If the compound already has a good Pharmaco-kinetic (toxicity) profile, then it will be easier and faster to get approval for another target for which it is active.
Thus, it will be VERY IMPORTANT to be able to access the AtlasCBS content from the viewpoint (or entry point) of the 'chemical matter', i.e. the Ligand. This could include, in the future, being able to find a compound via 'smiles strings' or even being able to draw a compound and dig into the database to find the activity against ALL possible targets.
I know this is a big jump, but we need to think about the future and THINK BIG!!

Using PDB 1A4G the map 'disappears' and is 'frozen'

1. Export AtlasCBS (new format including titlte, etc.) > StarDrop = OK!

2. Export StarDrop (SMILES)
Does not contain Ki, only SMILES can be read by AtlasCBS in the SMILES option an will not take Ki. They will be assigned random Ki's by the AtlasCBS import routine (Upload SMILES). New AtlasCBS will compute eight (8) LEIs using random Ki's (from LEH to LEP).

3. Export StarDrop (CSV)
Is similar to the one of the AtlasCBS export, containing:
Name, SMILES, Type, Value, pKi, NSEI, nBEI

However, 2 issues to upload the data:
3.a. No title -currently.
3.b. 'comma' vs. 'semicolon' issues.

There is a new connectivity Table at (Dropbox/AtlasCBS-UAH/xxconnectivity-table.pdf). This has changed substantially sisnce the original one. Note the 'lack of connectivity' of the 'USERS' and 'PDB_TRANSLATION' TABLES.

The values showed at the selection tab are swapped for Mass and Polar atoms.

The correct way to display this data can be seen at EBI's installation.

Debug properly and document the uploading of new targets/organisms and data on the UserSet that currently creates duplicate targets, and there is 'warning' of a bug, although the data appear to be uploaded. There certainly are problems with this

Revise the EXPORT option to include title, and information regarding the variables, plots, etc.
New format for the export files to be read directly by StarDrop:

IMPORTANT: The name of the target should also be added in the export Title (first line above).

Allow the user to 'delete' data that was previously uploaded from his/her own 'UserSet'.
This is currently not available and could be really useful given that plenty of times there are mistakes and errors accumulate.