Compound
- Chemical compound
- Component description
- REST operations
- HTTP status codes
- Chemical compound representation
- Conformers
- Component description
- REST operations
- HTTP status codes
- Structure representation
Chemical compound
Component description
A chemical compound that have a unique and defined chemical structure.
REST operations
| Description | Method | URI | Parameters | Result | Status codes |
| get the representation of chemical compound | GET | /compound/{id} | Preferred MIME type | Representation in one of supported MIME formats | 200,404,503 |
| create a new chemical compound | POST | /compound/ | Representation in a supported MIME format | New URI /compound/{id} | 200,400,503 |
| update the representation of chemical compound | PUT | /compound/{id} | Representation in a supported MIME format | – | 200,400,404,503 |
| Remove chemical compound | DELETE | /compound/{id} | – | – | 200,400,404,503 |
HTTP status codes
| Interpretation | Nr | Name |
| Success | 200 | OK |
| Compound not found | 404 | Not Found |
| Incorrect MIME type | 400 | Bad request |
| Service not available | 503 | service unavailable |
Chemical compound representation
Representation according to Chemical MIME formats, listed at http://www.ch.ic.ac.uk/chemime/ .
Formats, supported with highest priority (proposal)
chemical/x-daylight-smiles
chemical/x-mdl-molfile
chemical/x-mol2
chemical/x-cml
chemical/x-chemdraw
chemical/x-mdl-sdfile
chemical/x-xyz
Conformers
Component description
[Optional] support for multiple (e.g. 3D) structures per chemical compound (single structure by default)
REST operations
| Description | Method | URI | Parameters | Result | Status codes |
| get the representation of chemical compound | GET | /compound/{id1}/conformer/{id2} | Preferred MIME type | Representation in a supported MIME formats | 200,404,503 |
| update the representation of a structure | PUT | /compound/{id1}/conformer/{id2} | Representation in a supported MIME format | URI /compound/{id1}/conformer/{id2} | 200,400,404,503 |
| Remove structure | DELETE | /compound/{id1}/conformer/{id2} | – | – | 200,400,404,503 |
| Description | Method | URI | Parameters | Result | Status codes |
| get available structures of a chemical compound | GET | /compound/{id1}/conformer/ | Preferred MIME type | Representation in a supported MIME formats | 200,404,503 |
| get available structures of a chemical compound | HEAD | /compound/{id1}/conformer/ | – | List of URI to structures | 200,404,503 |
| create a new structure | POST | /compound/{id1}/conformer | Representation in a supported MIME format | New URI /compound/{id1}/conformer/{id2} | 200,400,503 |
| Remove structures | DELETE | /compound/{id1}/conformer/ | – | – | 200,400,404,503 |
HTTP status codes
| Interpretation | Nr | Name |
| Success | 200 | OK |
| Compound/conformer not found | 404 | Not Found |
| Incorrect MIME type | 400 | Bad request |
| Service not available | 503 | service unavailable |
Structure representation
Representation according to Chemical MIME formats, listed at http://www.ch.ic.ac.uk/chemime/ .
Formats, supported with highest priority (proposal)
chemical/x-daylight-smiles
chemical/x-mdl-molfile
chemical/x-mol2
chemical/x-cml
chemical/x-chemdraw
chemical/x-mdl-sdfile
chemical/x-xyz
image/png – This will allow to easily display structures by using html img tag
It turns out IE8 doesn’t work well with img tag where the URI supports multiple MIME types, therefore we’ll have to have a separate URI for
structure visualisation. This means image/png representation here is optional.
