piwheels

frag-pele

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 frag-pele

Dependencies

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

Releases

Version	Released	Bullseye Python 3.9	Bookworm Python 3.11	Trixie Python 3.13	Files
3.1.4	2022-07-31
frag_pele-3.1.4-py3-none-any.whl (181 KB)
3.1.3	2022-07-30
frag_pele-3.1.3-py3-none-any.whl (181 KB)
3.1.2	2022-07-29
frag_pele-3.1.2-py3-none-any.whl (181 KB)
3.1.1	2021-07-29
frag_pele-3.1.1-py3-none-any.whl (181 KB)
3.1.0	2021-07-29
frag_pele-3.1.0-py3-none-any.whl (181 KB)
3.0.0	2021-06-05
frag_pele-3.0.0-py3-none-any.whl (179 KB)
2.2.1	2020-07-29
frag_pele-2.2.1-py3-none-any.whl (155 KB)
2.1.3	2020-05-04
frag_pele-2.1.3-py3-none-any.whl (154 KB)
2.1.2	2020-04-22
frag_pele-2.1.2-py3-none-any.whl (153 KB)
2.1.1	2020-03-30
frag_pele-2.1.1-py3-none-any.whl (153 KB)
1.1.0.4	2019-08-19
frag_pele-1.1.0.4-cp39-cp39-linux_armv6l.whl (1 MB) frag_pele-1.1.0.4-cp39-cp39-linux_armv7l.whl (1 MB) frag_pele-1.1.0.4-cp35-cp35m-linux_armv7l.whl (1 MB) frag_pele-1.1.0.4-cp35-cp35m-linux_armv6l.whl (1 MB) frag_pele-1.1.0.4-cp34-cp34m-linux_armv7l.whl (1 MB) frag_pele-1.1.0.4-cp34-cp34m-linux_armv6l.whl (1 MB) frag_pele-1.1.0.4-cp37-cp37m-linux_armv7l.whl (1 MB) frag_pele-1.1.0.4-cp37-cp37m-linux_armv6l.whl (1 MB)
1.1.0.3	2019-08-19
frag_pele-1.1.0.3-cp39-cp39-linux_armv6l.whl (2 MB) frag_pele-1.1.0.3-cp39-cp39-linux_armv7l.whl (2 MB) frag_pele-1.1.0.3-cp34-cp34m-linux_armv7l.whl (2 MB) frag_pele-1.1.0.3-cp34-cp34m-linux_armv6l.whl (2 MB) frag_pele-1.1.0.3-cp35-cp35m-linux_armv7l.whl (2 MB) frag_pele-1.1.0.3-cp35-cp35m-linux_armv6l.whl (2 MB) frag_pele-1.1.0.3-cp37-cp37m-linux_armv7l.whl (2 MB) frag_pele-1.1.0.3-cp37-cp37m-linux_armv6l.whl (2 MB)
1.1.0.2	2019-08-19
1.1.0.1	2019-08-19
1.1.0	2019-08-19

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