This implementation was done for the ELIXIR EXCELERATE Demonstrator to be run on WES-TES environment.
There is also task related to input file transfer (curl) and the output file transfer to a private FTP server. The needed URLs and FTP credential are given as input parameters.
The input files are assumed to come from a web server. Idea there is to make some configurations more modular and some tools like lftp or curl have easier to write script parameter files instead of command line parameters.
This tutorial aims to illustrate the process of ligand parameterization for a small molecule, step by step, using the BioExcel Building Blocks library (biobb). The particular example used is the Ibuprofen small compound (3-letter code IBP, Drugbank code DB01050), a _non-steroidal_ *anti-inflammatory* drug (NSAID) derived from propionic acid and it is considered the first of the propionics.
OpenBabel and ACPype packages are used to add hydrogens, energetically minimize the structure, and generate
Type: Unrecognized workflow type
Submitter: Douglas Lowe