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https://github.com/longemen3000/unifacgroupidentification.jl
create UNIFAC (and other schemes) group lists from smiles.
https://github.com/longemen3000/unifacgroupidentification.jl
Last synced: about 1 month ago
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create UNIFAC (and other schemes) group lists from smiles.
- Host: GitHub
- URL: https://github.com/longemen3000/unifacgroupidentification.jl
- Owner: longemen3000
- License: mit
- Created: 2022-04-11T21:28:47.000Z (over 2 years ago)
- Default Branch: main
- Last Pushed: 2022-06-24T01:59:38.000Z (over 2 years ago)
- Last Synced: 2024-10-13T23:32:47.778Z (3 months ago)
- Language: Julia
- Size: 7.81 KB
- Stars: 0
- Watchers: 2
- Forks: 0
- Open Issues: 2
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Metadata Files:
- Readme: README.md
- License: LICENSE
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README
# UNIFACGroupIdentification
A Group Fragmentation Algorithm, julia port of [the python repository](https://github.com/simonmb/fragmentation_algorithm).
It requires to specify an order, in contrast with the original paper, but in line with the python repository.
## Usage
(TODO, proposed interface)
```
frag = Fragmenter(args...,kwargs...) #default constructor
unifac_frag = AutoFragmenter(:UNIFAC) #Fragmenter with UNIFAC info
gammaMie_frag = AutoFragmenter(:SAFTGammaMie)
fragment("CCCC",unifac_frag) #["CH3" => 2 "CH2" => 2]
```
This repository provides the same groups as those available in [Clapeyron](https://github.com/ypaul21/Clapeyron.jl).