merritjm

padelpy hangs with specific peptide sequence

2

Hi, novice user here. when using PaDELpy it works most of the time for me but the following peptide sequence just hangs...and eventually times out. string = rdkit.Chem.MolToSmiles(rdkit.Chem.MolFromFASTA('GLILVGGYGTR')) desc =...

according to the original Padel documentation, there is a -descriptortypes option that can be used to point the code to an xml file that contains flags for all the descriptors...