Add Instanovo (#51796)

* Add `instanovo` recipe * Add TODO comments * dependencies of matchms have been updated * Remove duplicate python lines, remove uper version bound * Add upper python bound again * unpin all packages * re-add pinned packages, add eigen, add doi * remove eigen, use pytorch-gpu * Update recipes/instanovo/meta.yaml * Update recipes/instanovo/meta.yaml * Update meta.yaml * Bump version of matchms to 0.28.0 Add TODO comments dependencies of matchms have been updated Remove duplicate python lines, remove uper version bound Add upper python bound again unpin all packages re-add pinned packages, add eigen, add doi remove eigen, use pytorch-gpu Bump version of matchms to 0.28.0 * Use pytorch instead of pytorch-gpu * Update meta.yaml * make numpy version a lower bound * Dropping all bounds * Explicitly add pytorch-gpu See this announcement: https://dev-discuss.pytorch.org/t/pytorch-deprecation-of-conda-nightly-builds/2590 * Add packges which `pip check` complained about * remove `pip check`, `pytorch-gpu`, `rdkit`, `lxml`, and `scipy` from `requirements` in `meta.yaml` --------- Co-authored-by: Helge Hecht <[email protected]>
bioconda · Nov 19, 2024 · c5eaf90 · c5eaf90
1 parent ebcf6a3
commit c5eaf90
Showing 1 changed file with 65 additions and 0 deletions.
diff --git a/recipes/instanovo/meta.yaml b/recipes/instanovo/meta.yaml
@@ -0,0 +1,65 @@
+{% set name = "instanovo" %}
+{% set version = "1.0.0" %}
+
+package:
+  name: {{ name|lower }}
+  version: {{ version }}
+
+source:
+  url: https://pypi.org/packages/source/{{ name[0] }}/{{ name }}/instanovo-{{ version }}.tar.gz
+  sha256: fd9cfc377d9f8da5272f96b2eb4c14c08b579d7a65466aa402601ec6c4b42672
+
+build:
+  noarch: python
+  script: {{ PYTHON }} -m pip install . -vv --no-deps --no-build-isolation
+  number: 0
+  run_exports:
+    - {{ pin_subpackage(name | lower, max_pin="x.x") }}
+
+
+requirements:
+  host:
+    - python >=3.10,<3.12
+    - setuptools >=69.1.1
+    - pip
+  run:
+    - click
+    - datasets
+    - hydra-core
+    - jaxtyping
+    - jiwer
+    - matchms
+    - neptune
+    - numpy
+    - omegaconf
+    - pandas
+    - polars
+    - pyopenms
+    - python-dotenv
+    - pytorch-lightning
+    - s3fs
+    - scikit-learn
+    - spectrum_utils
+    - tensorboard
+    - pytorch
+    - tqdm
+
+test:
+  imports:
+    - instanovo
+  commands:
+    - python -c "import instanovo; print(instanovo.__version__)"
+  requires:
+    - pip
+
+about:
+  home: https://github.com/instadeepai/instanovo
+  summary: De novo peptide sequencing with InstaNovo
+  license: Apache-2.0
+  license_file: LICENSE.md
+
+extra:
+  recipe-maintainers:
+    - BioGeek
+  identifiers:
+    - doi:10.1101/2023.08.30.555055