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cdk-inchi-to-svg

Version: 0.9

install with biocondaAnaconda-Server Badge

Short Description

Convert an InChI string to a SVG file

Description

This Java tool converts an InChI string to a SVG file.

It was written in Java and requires the Chemistry Development Kit (CDK) and Maven to be compiled from source.

Example

Usage on the command line:

java -jar cdk-inchi-to-svg-0.9-SNAPSHOT-jar-with-dependencies.jar 'InChI=1S/C28H24O5/c29-24-6-2-4-21-12-9-18-10-13-22(14-11-18)32-26-17-20(16-25(30)27(26)31)8-7-19-3-1-5-23(15-19)33-28(21)24/h1-6,10-11,13-17,29-31H,7-9,12H2' example.svg

Usage of the docker container:

docker run -v `pwd`:`pwd` -w `pwd` -ti ipb-halle/cd-inchi-to-svg 'InChI=1S/C28H24O5/c29-24-6-2-4-21-12-9-18-10-13-22(14-11-18)32-26-17-20(16-25(30)27(26)31)8-7-19-3-1-5-23(15-19)33-28(21)24/h1-6,10-11,13-17,29-31H,7-9,12H2' example.svg

Result:

Alt text

The above image shows the structure of Marchantin A.

Approaches

  • Chemistry / Biochemistry
  • Cheminformatics / CDK
  • Metabolomics / Untargeted
  • Metabolomics / Targeted

Tool Authors

  • René Meier
  • Kristian Peters

Publications