Molpro
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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.
Environment Modules
Run module spider /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