September 7, 2008
To estimate the time needed to calculate molecular descriptors for many molecule (more than 200000) I created a workflow which measured the time needed to calculate each molecular descriptor. This workflow can be found here.
The time needed to calculate different molecular descriptors for 1000 molecules:
August 29, 2008
www.myexperiment.org is an open platform which allows users to share their workflows.
Today I started to upload workflows to that platform.
In the next couple of weeks I will upload many more. So if you need examples check out the cdk-taverna group at myexperiment.org
The first workflow I have uploaded loads molecules using an iterative file reader from a MDL SD-file. Each molecule gets stored within a Postgres SQL database which uses the Pgchem::Tigress extension.
Here is an screenshot of the first workflow: