Combined PaDEL + xTB Test

PaDEL test

Return code: 0

usage: java -jar PaDEL-Descriptor.jar
 -maxruntime <maxruntime>             Maximum running time per molecule
                                      (in milliseconds). Use -1 for unlimited.
 -waitingjobs <waitingjobs>           Maximum number of jobs to store in
                                      queue for worker threads to process. Use -1 to set it to 50*Max threads.
 -threads <threads>                   Maximum number of threads to use.
                                      Use -1 to use as many threads as the number of cpu cores
 -2d                                  Calculate 1D and 2D descriptors
 -3d                                  Calculate 3D descriptors
 -config <config>                     Configuration file
 -convert3d                           Convert molecule to 3D
 -descriptortypes <descriptortypes>   Descriptor types file
 -detectaromaticity                   Remove existing aromaticity
                                      information and automatically detect aromaticity in the molecule before
                                      calculation of descriptors
 -dir <directory>                     Set directory containing structural
                                      files
 -file <file>                         Set file to save calculated
                                      descriptors
 -fingerprints                        Calculate fingerprints
 -help                                Print this message
 -log                                 Create a log file.
                                      Name of log file is the name of the descriptors file with a .log
                                      extension.
 -maxcpdperfile <maxcpdperfile>       Maximum number of compounds to be
                                      stored in each descriptor file. Use 0 for unlimited
 -removesalt                          Remove salt from molecule
 -retain3d                            Retain 3D coordinates when
                                      standardizing structure. However, this may prevent some structures from
                                      being standardized
 -retainorder                         Retain order of molecules in
                                      structural files for descriptor file. This may lead to large memory use if
                                      descriptor calculations are stuck at one molecule as the others will not
                                      be written to file and cleared from memory
 -standardizenitro                    Standardize nitro groups to N(:O):O
 -standardizetautomers                Standardize tautomers
 -tautomerlist <tautomerlist>         SMIRKS tautomers file
 -usefilenameasmolname                Use filename (minus the extension)
                                      as molecule name

xTB test

Return code: 0

      -----------------------------------------------------------
     |                   =====================                   |
     |                           x T B                           |
     |                   =====================                   |
     |                         S. Grimme                         |
     |          Mulliken Center for Theoretical Chemistry        |
     |                    University of Bonn                     |
      -----------------------------------------------------------

   * xtb version 6.7.1 (edcfbbe) compiled by 'albert@albert-system' on 2024-07-22

normal termination of xtb