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updated dependency versions and added API Compatibility results
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dkatzel-ncats committed Oct 6, 2020
1 parent 3b99d97 commit 7029397
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32 changes: 31 additions & 1 deletion README.md
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Expand Up @@ -23,4 +23,34 @@ To add CDK:
<artifactId>molwitch-cdk</artifactId>
<version>1.0.4</version>
</dependency>
```
```

## Current API Contract Compliance
Results from running the latest code on Molwitch-jchem using the [API Contract](https://github.com/ncats/molwitch-apitests)

| Feature | Compliance Level | Comments|
| ------ | ---------- | ---------- |
| Extended Tetrahedral| FULLY | |
| Fingerprint| FULLY | |
| fullInchi| FULLY | |
| Valence Error | FULLY ( 1 ) | |
| Valence Error | PARTIALLY ( 1 ) | |
| Valence Error | NOT_COMPLIANT ( 1 ) | Hypervalent Hydrogen Incorrect Valence |
| parse mol wierd parity| FULLY | |
| inchiKey| FULLY | |
| 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| PARTIALLY | |
| Clone Chemical| FULLY | |
| Atom Alias| FULLY | |
| mol parser unknown format| FULLY | |
| Tetrahedral| FULLY | |
| Atom Path Traversal| FULLY | |
| Atom Coords| FULLY | |
| Cis/Trans| FULLY | |
4 changes: 2 additions & 2 deletions pom.xml
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Expand Up @@ -70,7 +70,7 @@
<dependency>
<groupId>gov.nih.ncats</groupId>
<artifactId>molwitch</artifactId>
<version>0.6.0-SNAPSHOT</version>
<version>0.6.0</version>
</dependency>
<dependency>
<groupId>gov.nih.ncats</groupId>
Expand All @@ -85,7 +85,7 @@
<dependency>
<groupId>gov.nih.ncats</groupId>
<artifactId>molwitch-apitests</artifactId>
<version>0.6.0</version>
<version>0.6.1</version>
<type>test-jar</type>
<scope>test</scope>
</dependency>
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