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Open Babel: Difference between revisions
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[[Category:Software]][[Category:ComputationalChemistry]] | <languages /> | ||
[[Category:Software]][[Category:ComputationalChemistry]] | |||
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== General == | == General == | ||
[https://openbabel.org/ Open Babel] is a chemical toolbox designed to speak the many languages of chemical data. | [https://openbabel.org/ Open Babel] is a chemical toolbox designed to speak the many languages of chemical data. | ||
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For example the following job would take the [https://en.wikipedia.org/wiki/Chemical_table_file#SDF Structual Data File] <code>many_molecules.sdf</code> | For 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 | 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. | ||
for each of them, using two CPU-cores. | |||
{{File | {{File | ||
|name=parallel_openbabel_job.sh | |name=parallel_openbabel_job.sh | ||
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For further information on how to use Open Babel, please refer to the | For further information on how to use Open Babel, please refer to the | ||
[https://openbabel.org/docs/ Open Babel User Guide] | [https://openbabel.org/docs/ Open Babel User Guide] | ||
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