chem_db_props returns only null values

[mnowotka]

For the molfile given in #1 (Panobinostat_lactate.sdf.txt) the POST endpoint http://scitegic.windows.ebi.ac.uk:9955/rest/chem_db_props/ returns a dictionary with all values being empty:

{
  "MW_freebase": null,
  "Num_ALERTS": null,
  "HBD": null,
  "HBA": null,
  "RO3_PASS": null,
  "MED_CHEM_FRIENDLY": null,
  "RTB": null,
  "ACD_LogD": "",
  "Molecular_Species": null,
  "Heavy_Atoms": null,
  "QED_Weighted": null,
  "ACD_LogP": null,
  "num_ro5_violations": null,
  "ALogP": null,
  "MOLREGNO": null,
  "HBD_Lipinski": null,
  "MW_monoisotopic": null,
  "PSA": null,
  "num_Lipinski_ro5_violations": null,
  "Aromatic_Rings": null,
  "full_mwt": null,
  "ACD_MOST_APKA": null,
  "ACD_MOST_BPKA": null,
  "HBA_Lipinski": null
}

[ndedman]

This compound is a salt (lactate). If you strip the salt via cleanup and then calculate the properties it does return values:

{
  "MW_freebase": null,
  "HBD": 4,
  "HBA": 3,
  "num_lipinski_ro5_violations": 0,
  "QED_WEIGHTED": 0.229,
  "RO3_PASS": "N",
  "MED_CHEM_FRIENDLY": "N",
  "RTB": 7,
  "ACD_LogD": 0.564,
  "Molecular_Species": "BASE",
  "Heavy_Atoms": null,
  "ALOGP": 3.194,
  "ACD_LogP": 2.548,
  "num_ro5_violations": 0,
  "MOLREGNO": null,
  "HBD_Lipinski": 4,
  "MW_monoisotopic": null,
  "num_alerts": 4,
  "PSA": 77.15,
  "Aromatic_Rings": 3,
  "full_mwt": null,
  "ACD_MOST_APKA": 8.706,
  "ACD_MOST_BPKA": 9.295,
  "HBA_Lipinski": 5
}

The workflow is usually to cleanup compounds first, but I could add an explicit error to indicate a salt is present?

[ndedman]

As I suspected, this is a feature that Anne added, to ignore mixtures:

I can add another method to calculate on mixtures.

[mnowotka]

OK, is it possible to create a copy of the pipeline without this block so all compounds will be considered regardless if they are salts or parents and expose it as another web service?

[ndedman]

On it now! :)

[mnowotka]

Thanks :)

[ndedman]

New endpoint: http://scitegic.windows.ebi.ac.uk:9955/rest/chem_db_props_mixon/

However, due to compound being a mixture, it appears some properties are not / cannot be calculated.