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.
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.