Difference between revisions of "Molpro"
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(Created page with "Category:Software {|<!--CONFIGURATION: REQUIRED--> |{{#vardefine:app|molprop}} |{{#vardefine:url|https://github.com/boltzmannlabs/molpro}} <!--CONFIGURATION: OPTIONAL (|1}...") |
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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. | ||
<!--Modules--> | <!--Modules--> | ||
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==System Variables== | ==System Variables== | ||
* HPC_{{uc:{{#var:app}}}}_DIR - installation directory | * HPC_{{uc:{{#var:app}}}}_DIR - installation directory | ||
| + | * HPC_{{uc:{{#var:app}}}}_BIN - binary directory | ||
<!--Configuration--> | <!--Configuration--> | ||
{{#if: {{#var: conf}}|==Configuration== | {{#if: {{#var: conf}}|==Configuration== | ||
Latest revision as of 20:01, 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 to find out what environment modules are available for this application.
System Variables
- HPC_MOLPROP_DIR - installation directory
- HPC_MOLPROP_BIN - binary directory