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07_​RDKit_​with_​Java_​Snippet_​Example

RDKit Java Snippet Example

Demonstrates using RDKit functionality directly inside the Java Snippet node. Requires KNIME 3.3+.

RDKit Java Snippet ExampleDemonstration of using RDKit functionality inside of the Java Snippet node. Note that this only works with KNIME v3.3 and higherand, as of January 2017, the nightly version of the RDKit nodes. Any version of the RDKit nodes released after January 2017should also work.Required ExtensionsRDKit Example 1: working with RDKit molecules Example 2: working with RDKit fingerprints Example 3: Converting KNIME bitvectors to RDKit bit vectors Read someChEMBL SMILESconvert toRDKit moleculesCalculate the number ofspecified and unspecifiedchiral centersGenerate fingerprints and somestatistics about themConvert bit stringsto bit vectorsShows how to converta Java bit vectorto an RDKit ExplicitBitVector File Reader RDKit From Molecule Java Snippet Java Snippet Create Bit Vector Java Snippet RDKit Java Snippet ExampleDemonstration of using RDKit functionality inside of the Java Snippet node. Note that this only works with KNIME v3.3 and higherand, as of January 2017, the nightly version of the RDKit nodes. Any version of the RDKit nodes released after January 2017should also work.Required ExtensionsRDKit Example 1: working with RDKit molecules Example 2: working with RDKit fingerprints Example 3: Converting KNIME bitvectors to RDKit bit vectors Read someChEMBL SMILESconvert toRDKit moleculesCalculate the number ofspecified and unspecifiedchiral centersGenerate fingerprints and somestatistics about themConvert bit stringsto bit vectorsShows how to converta Java bit vectorto an RDKit ExplicitBitVector File Reader RDKit From Molecule Java Snippet Java Snippet Create Bit Vector Java Snippet

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