Which Internal Toolkit for CHemicals
MolWitch implementation using CDK
Usually, one needs to add 2 dependencies: This adds the API.
<dependency>
<groupId>gov.nih.ncats</groupId>
<artifactId>molwitch</artifactId>
<version>0.6.1</version>
</dependency>
There also needs to be a molwitch implementation
To add CDK molwitch implementation (this version uses CDK 2.6):
<dependency>
<groupId>gov.nih.ncats</groupId>
<artifactId>molwitch-cdk</artifactId>
<version>1.0.9</version>
</dependency>
Results from running the latest code on Molwitch-cdk using the API Contract
| Feature | Compliance Level | Comments |
|---|---|---|
| Extended Tetrahedral | PARTIALLY | |
| Fingerprint | FULLY | |
| fullInchi | FULLY ( 998 ) | |
| fullInchi | NOT_COMPLIANT ( 2 ) | |
| Valence Error | FULLY ( 1 ) | |
| Valence Error | PARTIALLY ( 1 ) | |
| Valence Error | NOT_COMPLIANT ( 1 ) | Hypervalent Hydrogen Incorrect Valence |
| parse mol wierd parity | FULLY | |
| inchiKey | FULLY ( 998 ) | |
| inchiKey | NOT_COMPLIANT ( 2 ) | |
| Remove Non Descript Hydrogens | FULLY | |
| Inchi | FULLY | |
| Default Fingerprinter | FULLY | |
| Mol Parser | FULLY | |
| Create Chemical | FULLY | |
| MolSearcher | FULLY | |
| Write Mol | FULLY | |
| Problematic Smiles | FULLY | |
| Chemical Source | FULLY | |
| Clone Chemical | FULLY | |
| Atom Alias | FULLY | |
| mol parser unknown format | FULLY | |
| Hetero Atom Tetrahedral | FULLY | |
| Tetrahedral | FULLY | |
| Atom Path Traversal | FULLY | |
| Atom Coords | FULLY | |
| Isotopes | FULLY | |
| Cis/Trans | FULLY |