Schema and DataTree Scripts

    Schema/DataTree Scripts

    These appear in the project explorer in a 'Scripts' folder under the appropriate schema or data tree. To create a new script right click on the schema, data tree or script folder and choose 'New script...'. You can then copy and paste the script into the script editor.

    • Simple SDF Exporter: A basic and easily customizable exporter of molecules to a SD file.

    • Relational SDF Exporter: Writes structures and data from a relational data tree to a SD file.

    • CDX File Importer: Recursively searches a directory for Chemdraw CDX files and loads the structures.

    • Data Merger or Inserter from an SDF: Merges or inserts new data from a SD file to an existing table.

    • Markush DCR Structures Exporter: Works within Markush Thompson-Reuters data sets and exports the example DCR structures for selected inventions.

    • Select the Representative Member of Clusters: Will pick a representative member of a cluster based on some condition (such as activty).

    • Table Standardizer and Reporter: Applies a standardizer XML to a table and outputs a column with the standardized structure, and the rules that were used.

    • Populate table with pH Microspecies: Populates a table with microspecies of compounds from another table based on pH conditions

    • Create Diverse Subset: Creates a diverse subset of compounds based on an overlap analysis.

    • Pearson Linear Correlation Co-efficient Calculator: Calculates the PLC for selected input fields.

    • PDF Trawler: Trawls a directory for PDF files, extracts the molecules and inserts them into a structure entity.

    • Simple Substructure Search: A very simple script for performing a substructure search on a structures table. A good example for those more familiar with Java.

    • Intersecting Sets: This script works on the Wombat data set, and calculates the number of compounds that belong to the intersection three sets. This is another good example for those who are more familiar with Java.

    • Finding duplicated values: This script works on the Data tree level, and finds all entries with duplicated field value. It works on text, number and chemical terms fields. It is analogical to Overlap analysis functionality used for structure field.

    • Importing multiple SDF files: Scan a directory and its subdirectories for SDF files and import all these files to one new entity.

    • Calling external tools: Two examples that show how to call tools/processes that are external to IJC and how to deal with the I/O associated with each.

    • Create relational data tree: This complex example shows how to create entity, populate it with data, make relation between entities, use edge and display as data tree.