Chapter 10: Predictor service API
The predictor service performs a single prediction with a (Q)SAR model deposited to QsarDB repository.
Resource URL:
http://qsardb.org/repository/service/predictor/{handle}/models/{model}?{structure}
Parameters
| Name | Parameter description |
|---|---|
| handle | QsarDB repository handle for a deposited QDB archive |
| model | model identifier in the QDB archive |
| structure | chemical structure in SMILES or InChI representation |
Example request
http://qsardb.org/repository/service/predictor/10967/104/models/rf?CC(=O)O
Notes
Currently this functionality is supported only for a limited set of models that use DRAGON, Chemistry Development Kit, PaDEL-Descriptor, or XlogP3 descriptors:
| Handle | Model IDs | Endpoint |
|---|---|---|
| 10967/231 | Eq6 | Impact sensitivity |
| 10967/230 | Eq4 | Heat of decomposition |
| 10967/236 | Agonists_model, Antagonists_model, Binders_model, MultiClass_model | Activity in androgen receptor |
| 10967/209 | Eq.11 | Impact sensitivity |
| 10967/206 | M6, M7, M8, M9, M10, M11, M12, Fig5_2 | Membrane permeability |
| 10967/116 | Tab1.Model1, Tab1.Model2, Tab1.Model3 | Bioconcentration factor |
| 10967/108 | Eq2, Eq3, Eq4, Eq6, Eq8 | 14 and 7-day Guppy toxicity |
| 10967/106 | Tab4a | 72-h Algal toxicity |
| 10967/104 | rf | Melting point |
| 10967/103 | rf | Abraham descriptor L |
| 10967/102 | rf | Abraham descriptor V |
| 10967/101 | rf | Abraham descriptor B |
| 10967/100 | rf | Abraham descriptor A |
| 10967/99 | rf | Abraham descriptor S |
| 10967/98 | rf | Abraham descriptor E |
| 10967/97 | rf | Abraham model solvent coefficient v |
| 10967/96 | rf | Abraham model solvent coefficient b |
| 10967/95 | rf | Abraham model solvent coefficient a |
| 10967/94 | rf | Abraham model solvent coefficient s |
| 10967/93 | rf | Abraham model solvent coefficient e |
| 10967/6 | rf | Abraham model solvent coefficient c |