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Hierarchical Generation of Molecular Graphs using Structural Motifs

Environment Modules

Run module spider hgraph2graph to find out what environment modules are available for this application.

System Variables

  • HPC_HGRAPH2GRAPH_DIR - installation directory
  • HPC_HGRAPH2GRAPH_BIN - executable directory

Additional Information

The scripts for this software should be execytes using the path from the HPC_HGRAPH2GRAPH_BIN environment variable. For example, when instructed to run the command

python get_vocab.py ...

use instead:

python ${HPC_HGRAPH2GRAPH_DIR}/get_vocab.py ...

Job Script Examples

See the Hgraph2graph_Job_Scripts page for hgraph2graph Job script examples.