When publishing results obtained with SMILES2PDB WaNo, please consider to cite

SMILES2PDB

This WaNo:

1. Generate PDB and xyz molecule coordinates from SMILES code.

1. Software Setup

To get this workflow up running on your available computational resources, make sure to have the below libraries installed on Python 3.6 or newer.

1.Open Babel

We recomend to use Anaconda env.

SIMONA set up

If there is an specific python env where Open Babel is running modify the SMILES2PDB.xml file accordingly in the executable section.

 <WaNoExecCommand>

    <!-- Here add Anconda env and/or modules to excute WaNo -->
        python SMILES2PDB.py

</WaNoExecCommand>

2. Inputs

After dragging the WaNo in the workflow space, just provide a SMILES code (with no space or quotes).

For example: CCCC

Then save and run the workflow and the outputs will be generated