rdkit-to-params

Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file.

Installation

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

pip3 install rdkit-to-params
PyPI page
pypi.org/project/rdkit-to-params
Project JSON
piwheels.org/project/rdkit-to-params/json
Versions
29
Files
28
Downloads (all time)
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Downloads (last 30 days)
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Releases

Version Released Buster
Python 3.7		 Bullseye
Python 3.9		 Bookworm
Python 3.11		 Files
1.2.8 2023-12-08      
1.2.5 2023-07-19    
1.2.4 2023-05-21    
1.2.3 2023-01-09    
1.2.2 2022-06-09    
1.2.1 2022-05-25    
1.2 2022-04-08    
1.1.14 2021-10-17    
1.1.13 2021-10-01    
1.1.12 2021-09-27    
1.1.11 2021-09-22    
1.1.10 2021-09-21    
1.1.9 2021-09-21    
1.1.8 2021-06-16    
1.1.7 2021-05-28    
1.1.6 2021-03-22    
1.1.5 2021-02-18    
1.1.5b0 pre-release 2021-03-13    
1.1.4 2021-01-02    
1.1.4b0 pre-release 2021-01-29    
1.1.3 2020-11-05    
1.1.2 2020-07-21    
1.1.1 2020-07-16    
1.1.0 2020-07-16    
1.0.5 2020-07-10    
1.0.4 2020-07-02    
1.0.2 2020-06-03    
1.0.1 2020-06-02      
1 2020-06-02    

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Page last updated 2023-12-08 22:17:05 UTC