Difference between revisions of "OpenBabel"

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m (Text replacement - "#uppercase" to "uc")
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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-->
==Required Modules==
+
==Environment Modules==
===Serial===
+
Run <code>module spider {{#var:app}}</code> to find out what environment modules are available for this application.
* {{#var:app}}
 
<!--
 
===Parallel (OpenMP)===
 
* intel
 
* {{#var:app}}
 
===Parallel (MPI)===
 
* intel
 
* openmpi
 
* {{#var:app}}
 
-->
 
 
==System Variables==
 
==System Variables==
* HPC_{{uc:{{#var:app}}}}_DIR - Installation directory
+
* 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__
=Validation=
 
* Validated 4/5/2018
 

Revision as of 20:19, 10 June 2022

Description

openbabel website  

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