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EnzymeML v2 data model #8

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30f96c3
updated model
JR-1991 May 24, 2024
293b4f7
remove multiples and links
JR-1991 May 24, 2024
9dde06b
add `group_id`
JR-1991 Jun 4, 2024
fad9d88
Clarify SMILES and InChIKey attributes
torogi94 Jun 4, 2024
fd0782b
documentation workflow
JR-1991 Jun 10, 2024
2db5b07
fix type issues
JR-1991 Jun 10, 2024
2fa929f
Model update
Jun 10, 2024
b9121e3
change name and repo
JR-1991 Jun 10, 2024
c88b951
Merge pull request #9 from EnzymeML/add-docs
JR-1991 Jun 10, 2024
3becca9
Model update
Jun 10, 2024
aaf6618
add typescript lib
JR-1991 Jun 11, 2024
30c604a
allow manual execution
JR-1991 Jun 11, 2024
60ea127
refactored dm
haeussma Jun 13, 2024
9c199c2
fix type refs
JR-1991 Jun 13, 2024
3397117
Model update
Jun 13, 2024
f7f0f15
regenerated with celsius as unit
haeussma Jun 26, 2024
6efaf74
added EquationType to model
haeussma Jun 26, 2024
bf8b7a1
Model update
Jun 26, 2024
f90f425
added `prep_conc`
haeussma Jul 5, 2024
4ca879c
Model update
Jul 5, 2024
ba28b41
refactored dm
haeussma Aug 14, 2024
7172500
datatype mandatory
haeussma Aug 14, 2024
ed58f5a
formatting
haeussma Aug 14, 2024
4492313
renamed `data_unit` to `conc_unit`
haeussma Aug 14, 2024
0e2b4b4
generated models based on updated data model
haeussma Aug 14, 2024
acb39b7
Model update
Aug 14, 2024
e021116
generalize to `prepared` and `initial`
JR-1991 Aug 14, 2024
602b177
Model update
Aug 14, 2024
88ca1d8
`initial` as mandatory
JR-1991 Aug 14, 2024
2fe8aea
Merge branch 'enzymeml-2' of https://github.com/EnzymeML/enzymeml-spe…
JR-1991 Aug 14, 2024
b76c2e5
Model update
Aug 14, 2024
1b5991e
remove `Equation` inheritance
JR-1991 Aug 14, 2024
ff83c0e
Model update
Aug 14, 2024
9d73bed
add `DataTypes` to `data_type`
JR-1991 Aug 14, 2024
3ba853a
Model update
Aug 14, 2024
6c38d38
remove `unit` in equation object
JR-1991 Aug 14, 2024
40e3c7b
Model update
Aug 14, 2024
6a8fe43
move parameters to root
JR-1991 Aug 19, 2024
b7763ef
Model update
Aug 19, 2024
5b8137d
data, time, time_unit in `MeasurementData` not mandatory anymore
haeussma Aug 20, 2024
79403da
Model update
Aug 20, 2024
c8ca20e
add `vessel_id` to `Complex`
JR-1991 Sep 8, 2024
dfd6855
Model update
Sep 8, 2024
94cc027
added docs content
haeussma Oct 8, 2024
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55 changes: 55 additions & 0 deletions .github/workflows/gen.yml
Original file line number Diff line number Diff line change
@@ -0,0 +1,55 @@
name: MD-Models Pipeline

on:
push:
paths:
- "specifications/*.md"
workflow_dispatch:

jobs:
generate:
name: Generate Pipeline
runs-on: ubuntu-latest
steps:
- name: Checkout code
uses: actions/checkout@v2

- name: Set up Rust
uses: actions-rs/toolchain@v1
with:
toolchain: stable
override: true

- name: Install MD-Models
run: cargo install --git https://github.com/JR-1991/md-models.git

- name: Run the generation pipeline
run: md-models pipeline -i gen.toml

- name: Format the generated code
uses: chartboost/ruff-action@v1
with:
args: "format"

- name: "Push generated code/schemes"
shell: "bash"
run: |
if [[ `git status --porcelain` ]]; then
git add --all
git config --global user.name 'MD-Models Bot'
git config --global user.email '[email protected]'
git commit -am "Model update"
git push
else
echo "Nothing changed!"
fi

- uses: actions/setup-python@v4
with:
python-version: 3.x
- uses: actions/cache@v2
with:
path: .cache
key: ${{ github.ref }}
- run: pip install mkdocs-material jupyter nbconvert mkdocs-jupyter
- run: mkdocs gh-deploy --force
Binary file added docs/img/enzml_logo.png
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20 changes: 20 additions & 0 deletions docs/index.md
Original file line number Diff line number Diff line change
@@ -0,0 +1,20 @@
# EnzymeML

## Why EnzymeML?

EnzymeML is a data model for catalyzed reaction data.

It sets information on small molecules, proteins, and their reaction in context with reaction conditions and the measured data.

EnzymeML is a standardized data model allowing for exchange of data among colleagues, database providers, and data science tools.


## How to use EnzymeML?

Besides the data model, different tools are available to accelerate your processing and analysis of catalyzed reaction data.

- EnzymeML Suite: A desktop application for creating, editing, simulating, and visualizing EnzymeML documents.
- Chromatopy: A Python tool for processing chromatographic data.
- MTPHandler: A Python tool for processing plate reader data.
- NMRpy: A Python tool for processing NMR data.

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