Difference between revisions of "Molpro"
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| Line 27: | Line 27: | ||
<!--Modules--> | <!--Modules--> | ||
==Environment Modules== | ==Environment Modules== | ||
| − | Run <code>module spider {{#var:molprop}} | + | Run <code>module spider {{#var:molprop}}molpro/0.1 to find out what environment modules are available for this application. |
==System Variables== | ==System Variables== | ||
* HPC_{{uc:{{#var:app}}}}_DIR - installation directory | * HPC_{{uc:{{#var:app}}}}_DIR - installation directory | ||
Revision as of 19:59, 27 November 2023
Description
DESCRIPTION
MolPro is a comprehensive python package for small molecule generation using protein active site or/and similar molecules using 3D information of molecules with in-silico validation of molecules by docking, pharmacophore hypothesis, and off target prediction based on the binding site similarities.
Environment Modules
Run module spider molpro/0.1 to find out what environment modules are available for this application.
System Variables
- HPC_MOLPROP_DIR - installation directory
- HPC_MOLPROP_BIN - binary directory