Chemical identity and representation profiles
All profiles in the Chemical identity and representation domain, version 0.1.0-alpha.5. The Review column shows each profile’s review status. In this release every profile is candidate or draft, and none has been scientifically reviewed yet. A profile describes whether two ports fit together; it does not establish scientific validity or clinical safety.
| Profile | Name | Stage | Review | Required items |
|---|---|---|---|---|
| Canonical SMILES | canonical-smiles | V0.1_PILOT | draft | 3 |
| Chemical Descriptor Vector | chemical-descriptor-vector | WAVE_2 | candidate | 7 |
| Chemical Identity | chemical-identity | WAVE_2 | candidate | 5 |
| Chemical Similarity | chemical-similarity | WAVE_2 | candidate | 5 |
| Chemical Structure | chemical-structure | V0.1_PILOT | draft | 5 |
| Circular Fingerprint | circular-fingerprint | V0.1_PILOT | draft | 3 |
| Conformer Ensemble | conformer-ensemble | WAVE_2 | candidate | 3 |
| Exact Mass | exact-mass | WAVE_2 | candidate | 6 |
| Formal Charge | formal-charge | WAVE_2 | candidate | 3 |
| InChI | inchi | WAVE_2 | candidate | 3 |
| InChIKey | inchi-key | WAVE_2 | candidate | 3 |
| Isomeric SMILES | isomeric-smiles | WAVE_2 | candidate | 3 |
| Lipophilicity | lipophilicity | WAVE_2 | candidate | 3 |
| Molecular Formula | molecular-formula | WAVE_2 | candidate | 3 |
| Molecular Graph | molecular-graph | WAVE_2 | candidate | 3 |
| Molecular Weight | molecular-weight | WAVE_2 | candidate | 6 |
| Path Fingerprint | path-fingerprint | WAVE_2 | candidate | 3 |
| Pharmacophore Fingerprint | pharmacophore-fingerprint | WAVE_2 | candidate | 3 |
| pKa | pka | WAVE_2 | candidate | 3 |
| Protonation State | protonation-state | WAVE_2 | candidate | 3 |
| Reaction SMILES | reaction-smiles | WAVE_2 | candidate | 3 |
| Solubility | solubility | WAVE_2 | candidate | 3 |
| Stereochemistry | stereochemistry | WAVE_2 | candidate | 3 |
| Synthesis Route | synthesis-route | WAVE_2 | candidate | 3 |
| Tautomer State | tautomer-state | WAVE_2 | candidate | 3 |
Each profile links to its JSON definition. See the catalogue for search, filters and what the Stage and Review columns mean.