piwheels

moldrug

moldrug is a python package for drug-oriented optimization on the chemical space.

Installation

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

pip3 install moldrug

Dependencies

• pyyaml
• six
• tqdm
• meeko
• numpy
• scipy
• dill
• crem
• pandas
• rdkit

Releases

Version	Released	Bookworm Python 3.11	Trixie Python 3.13	Files
3.7.3	2024-07-05
moldrug-3.7.3-py3-none-any.whl (301 KB)
3.7.2	2024-01-24
moldrug-3.7.2-py3-none-any.whl (300 KB)
3.7.1	2024-01-14
moldrug-3.7.1-py3-none-any.whl (300 KB)
3.7.0	2024-01-14
moldrug-3.7.0-py3-none-any.whl (300 KB)
3.6.1	2023-12-11
moldrug-3.6.1-py3-none-any.whl (271 KB)
3.6.0	2023-12-07
moldrug-3.6.0-py3-none-any.whl (267 KB)
3.5.0	2023-10-26
moldrug-3.5.0-py3-none-any.whl (266 KB)
3.4.0	2023-03-10
moldrug-3.4.0-py3-none-any.whl (263 KB)
3.3.0	2022-12-21
moldrug-3.3.0-py3-none-any.whl (261 KB)
3.2.5	2022-12-20
moldrug-3.2.5-py3-none-any.whl (261 KB)
3.2.2	2022-12-12
moldrug-3.2.2-py3-none-any.whl (261 KB)
3.2.0	2022-11-28
moldrug-3.2.0-py3-none-any.whl (261 KB)
3.1.0	2022-11-28
moldrug-3.1.0-py3-none-any.whl (261 KB)
3.0.3	2022-11-26
moldrug-3.0.3-py3-none-any.whl (260 KB)
3.0.1	2022-11-24
moldrug-3.0.1-py3-none-any.whl (260 KB)
3.0.0	2022-11-23
moldrug-3.0.0-py3-none-any.whl (260 KB)
2.1.12	2022-09-29
moldrug-2.1.12-py3-none-any.whl (258 KB)
2.1.7	2022-09-02
moldrug-2.1.7-py3-none-any.whl (258 KB)
2.1.0	2022-08-30
moldrug-2.1.0-py3-none-any.whl (257 KB)
2.0.0	2022-08-25
moldrug-2.0.0-py3-none-any.whl (256 KB)
1.1.0	2022-08-22
moldrug-1.1.0-py3-none-any.whl (143 KB)
1.0.2	2022-08-08
moldrug-1.0.2-py3-none-any.whl (142 KB)
1.0.0	2022-07-30
moldrug-1.0.0-py3-none-any.whl (142 KB)
0.1.0	2022-07-25
moldrug-0.1.0-py3-none-any.whl (140 KB)
0.0.4.post1.dev0 pre-release	2022-07-21
moldrug-0.0.4.post1.dev0-py3-none-any.whl (139 KB)
0.0.3.post1.dev0 pre-release	2022-07-19
moldrug-0.0.3.post1.dev0-py3-none-any.whl (139 KB)
0.0.2.post1.dev0 pre-release	2022-07-17
moldrug-0.0.2.post1.dev0-py3-none-any.whl (139 KB)
0.0.1b9 pre-release	2022-07-15
moldrug-0.0.1b9-py3-none-any.whl (136 KB)
0.0.1b8 pre-release	2022-07-11
moldrug-0.0.1b8-py3-none-any.whl (139 KB)
0.0.1b6 pre-release	2022-07-10
moldrug-0.0.1b6-py3-none-any.whl (139 KB)
0.0.1b5 pre-release	2022-07-09
moldrug-0.0.1b5-py3-none-any.whl (143 KB)

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