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Which Internal Toolkit for CHemicals

MolWitch implementation using CDK

Available on Maven Central

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>

Current API Contract Compliance

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