piwheels

FragPELE

FragPELE, a new tool for in silico hit-to-lead drug design, capable of growing a frag_pelement into a core while exploring the protein-ligand conformational space

Installation

In a virtualenv (see these instructions if you need to create one):

pip3 install fragpele

Dependencies

• cython
• lib-prep
• adaptivepele
• pytest
• biopython
• pandas
• matplotlib
• numpy
• scipy
• prody

Releases

Version	Released	Bullseye Python 3.9	Bookworm Python 3.11	Trixie Python 3.13	Files
2.1.1	2020-03-30
FragPELE-2.1.1-py3-none-any.whl (153 KB)

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