MolPro¶

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. Also off target prediction based on the binding site similarities.

Environment Modules¶

Run module spider molpro to find out what environment modules are available for this application.

Environment Variables¶

HPC_MOLPRO_DIR - installation directory
HPC_MOLPRO_BIN - executable directory
HPC_MOLPRO_LIB - python package directory

Categories¶

biology