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Open Babel: Difference between revisions
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example headings
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This is the right module for most users. | This is the right module for most users. | ||
=== Example | ==== Example ==== | ||
module load openbabel | module load openbabel | ||
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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 ==== | |||
The following job would take the [https://en.wikipedia.org/wiki/Chemical_table_file#SDF Structual 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 | ||
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Therefore both the <code>openbabel</code> and <code>pybel</code> packages can be used after loading both openbabel and a compatible Python module. | Therefore both the <code>openbabel</code> and <code>pybel</code> packages can be used after loading both openbabel and a compatible Python module. | ||
==== Example ==== | |||
$ module load python/3.11 openbabel/3.1.1 | $ module load python/3.11 openbabel/3.1.1 | ||