In a typical workflow, tasks such as geometry optimizations, conformer generations, and property calculations are done in parallel. Typically, these calculations are carried out with external software by a unified process in which: (1) a set of input files is prepared, (2) a worker process receives said input files and shell commands to execute, (3) the commands are run, and the output is captured, and (4) the necessary files are subsequently transferred to permanent storage and are analyzed. Molli implements a parallel job pipeline that allows computation of molecular properties with external software such as RDKit, 34,35 XTB, CREST, NWChem 38 and ORCA, and it can be easily extended to any other package (see Supporting Information Section 7.1 and 7.2 for more details). The two workflows shown below demonstrate the flexibility that a molli library can offer.