DP4plus-solv


NameDP4plus-solv JSON
Version 0.1.9 PyPI version JSON
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home_pagehttps://github.com/Sarotti-Lab/DP4plus_solv
SummarySolvent DP4+: Impact of solvent effects on DP4+ assignments
upload_time2025-01-06 19:56:39
maintainerNone
docs_urlNone
authorMaria M. Zanardi & Ariel M. Sarotti
requires_pythonNone
licenseMIT
keywords nmr structural elucidation
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bugtrack_url
requirements No requirements were recorded.
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            # DP4 PLus Solvent Dependence 

## Impact of solvent effects on DP4+ assignment

Authors: Ariel M. Sarotti & MarĂ­a M. Zanardi 


>This repository contains all codes and data required to run DP4Plus calculations that let analized the effect of the solvent on DP4+ assignaments. 

### Description
>This is a Python program to compute DP4+ probabilities in the stereochemical assignament of new organic compounds in different solvents.


### Installation Requirements

**DP4plus_solv.py** needs python 3.8 or later to work. The module can be installed by console using:
`pip3 install DP4plus_solv`

Usage by console: `DP4plus_solv`


    
Detail information is given in UserGuide.pdf included in the package. (Direct acces from GUI)




See the [project repository](https://github.com/Sarotti-Lab/DP4plus_solv) for more details.


            

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    "description": "# DP4 PLus Solvent Dependence \r\n\r\n## Impact of solvent effects on DP4+ assignment\r\n\r\nAuthors: Ariel M. Sarotti & Mar\u00eda M. Zanardi \r\n\r\n\r\n>This repository contains all codes and data required to run DP4Plus calculations that let analized the effect of the solvent on DP4+ assignaments. \r\n\r\n### Description\r\n>This is a Python program to compute DP4+ probabilities in the stereochemical assignament of new organic compounds in different solvents.\r\n\r\n\r\n### Installation Requirements\r\n\r\n**DP4plus_solv.py** needs python 3.8 or later to work. The module can be installed by console using:\r\n`pip3 install DP4plus_solv`\r\n\r\nUsage by console: `DP4plus_solv`\r\n\r\n\r\n    \r\nDetail information is given in UserGuide.pdf included in the package. (Direct acces from GUI)\r\n\r\n\r\n\r\n\r\nSee the [project repository](https://github.com/Sarotti-Lab/DP4plus_solv) for more details.\r\n\r\n",
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