tylerperyea/molwitch-cdk

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