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Open Babel: Difference between revisions
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The parallel version of Open Babel is useful when converting very large numbers of molecule structures or | The parallel version of Open Babel is useful when converting very large numbers of molecule structures or | ||
calculating | calculating large numbers of cheminformatics descriptors for multiple molecules. | ||
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Make sure to set the environment variable <code>OMP_NUM_THREADS</code> | |||
in order to tell Open Babel how many CPUs it is allowed to use. | in order to tell Open Babel how many CPUs it is allowed to use. | ||
==== Example ==== <!--T:10--> | ==== Example ==== <!--T:10--> | ||
The following job would take the [https://en.wikipedia.org/wiki/Chemical_table_file#SDF | The following job would take the [https://en.wikipedia.org/wiki/Chemical_table_file#SDF Structural Data File] <code>many_molecules.sdf</code> | ||
which in this case should contain a database with many molecules and generate Canonical [https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system SMILES] representations for each of them, using two CPU-cores. | which in this case should contain a database with many molecules and generate Canonical [https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system SMILES] representations for each of them, using two CPU-cores. | ||
{{File | {{File | ||