GLYSADE

Lead Discovery ChemCharts 4.3.0 Released

Paul Watson — Thu, 08 Jun 2023 00:02:39 +0000

Glysade is pleased to announce the initial release of Lead Discovery ChemCharts 4.3.0. Here are some of the notable features that have been added in this release:

CheckBox marking in the table plot (distinct from standard row marking)
Column grouping in the table plot — the ability to categorize and group sets of columns
Limitby in data functions — adds the ability to run a data function on a row subsets (filtered or marked)
Copy visible nodes in the Neighbor Properties visual to the clipboard
‘Find’ function in the Gallery visual
Support for data functions that perform fast similarity searches between compounds in data tables or vendor file

Given the limited number of changes between ChemCharts 4.2.0 and 4.3, we expect this release to be stable. We also advocate for testing and caution prior to pushing any new release out to a Production deployment area.

Here’s a screen capture that demonstrates both CheckBox marking, and column grouping. Rows 1 and 3 have CheckBox marking applied. Row 2 has standard marking applied. CheckBox marking is more persistent than standard marking, and works well with the new LimitBy capability in data functions.

Tips for testing data functions in Lead Discovery ChemCharts

Paul Watson — Mon, 10 Apr 2023 23:52:59 +0000

In this video we’ll take a look and testing and debugging data functions in Spotfire using Lead Discovery ChemCharts.

It can be frustrating to write data functions for Spotfire. It is usually quite difficult to pin down sources of error in the Python script that makes up the data function and the lack of an IDE makes writing the code particularly burdensome.

The video below shows how we can alleviate some of these pain points using the data function visual in Lead Discovery ChemCharts.

Writing data functions with Lead Discovery ChemCharts

Paul Watson — Thu, 06 Apr 2023 23:44:20 +0000

Enhanced data functions can be written using the Lead Discovery ChemCharts data function visual. The resulting data function definition encompasses the following aspects:

A user interface definition that non-experts use to run or edit a data function
An optional user interface definition that display the results of a data function being run
The data function script that actually carries out the data function business logic. Typically this is an Python script, though it is possible to write data functions in other languages.
An optional IronPython script that can be used to configure a set of visuals after the data function has executed

In this tutorial video we’ll demonstrate how to write a Python Spotfire data function with Lead Discovery ChemCharts and take you through the steps of configuring the 4 aspects of the data function definition.

Order By ID Data Function

Paul Watson — Thu, 06 Apr 2023 01:51:05 +0000

In this tutorial video we’ll demonstrate how the ‘Order by ID’ data functions works in Lead Discovery ChemCharts. This is a handy data function that allows users to define the order that rows will appear in a data table based on a list of ordered unique identifiers i.e. the rows will appear in the order of the provided list of unique identifiers.

Pairwise Sequence Alignment Data Function

Paul Watson — Tue, 17 May 2022 02:15:06 +0000

In this tutorial video we’ll take a quick looks at the pairwise sequence alignment data function.

This data function takes a query sequence and aligns each of the sequences from a column of a Spotfire data table to that sequence using either the Smith Waterman or Needleman Wunsch algorithms