Difference between revisions of "OpenBabel"
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Open Babel is a chemical toolbox designed to speak the many languages of chemical data. It's an open, collaborative project allowing anyone to search, convert, analyze, or store data from molecular modeling, chemistry, solid-state materials, biochemistry, or related areas. | Open Babel is a chemical toolbox designed to speak the many languages of chemical data. It's an open, collaborative project allowing anyone to search, convert, analyze, or store data from molecular modeling, chemistry, solid-state materials, biochemistry, or related areas. | ||
<!--Modules--> | <!--Modules--> | ||
| − | == | + | ==Environment Modules== |
| − | + | Run <code>module spider {{#var:app}}</code> to find out what environment modules are available for this application. | |
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==System Variables== | ==System Variables== | ||
| − | * HPC_{{uc:{{#var:app}}}}_DIR - | + | * HPC_{{uc:{{#var:app}}}}_DIR - installation directory |
* HPC_{{uc:{{#var:app}}}}_BIN - Executable directory | * HPC_{{uc:{{#var:app}}}}_BIN - Executable directory | ||
* HPC_{{uc:{{#var:app}}}}_INC - Includes directory | * HPC_{{uc:{{#var:app}}}}_INC - Includes directory | ||
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<!--Turn the Table of Contents and Edit paragraph links ON/OFF--> | <!--Turn the Table of Contents and Edit paragraph links ON/OFF--> | ||
__NOTOC____NOEDITSECTION__ | __NOTOC____NOEDITSECTION__ | ||
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Revision as of 20:19, 10 June 2022
Description
Open Babel is a chemical toolbox designed to speak the many languages of chemical data. It's an open, collaborative project allowing anyone to search, convert, analyze, or store data from molecular modeling, chemistry, solid-state materials, biochemistry, or related areas.
Environment Modules
Run module spider openbabel to find out what environment modules are available for this application.
System Variables
- HPC_OPENBABEL_DIR - installation directory
- HPC_OPENBABEL_BIN - Executable directory
- HPC_OPENBABEL_INC - Includes directory