environment.yml

name: tdt
channels:
  - defaults
  - rdkit  # cf rdkit seems buggy to me atm
  - conda-forge
dependencies:
  - defaults::python>=3.6
  - defaults::future
  - defaults::numpy
  - defaults::scipy
  - defaults::pandas
  - defaults::h5py
  - defaults::joblib
  - defaults::scikit-learn
  - defaults::cython
  - conda-forge::rdkit
  - conda-forge::argh
  - conda-forge::python-marisa-trie
  - conda-forge::tinyarray
  - defaults::natsort
  - conda-forge::feather-format
  - defaults::tqdm
  # some more linear model goodness
  - sklearn-contrib-lightning
  #  - vowpalwabbit  # Need to contribute to conda-forge, installed using pypi fails because of boost
  # so we can run sereina notebook
  - defaults::jupyter
  - defaults::matplotlib
  - defaults::seaborn
  - defaults::pillow
  # so some plots are not ugly
  # - defaults::cairo
  # - conda-forge::cairosvg  # At the moment needs old version of python, ask upstream
  # diffing notebooks
  - conda-forge::nbdime
  # so we can run queries
  # - postgresql  # It should not be difficult to allow automated installation of Chembl xxxx.x
  - defaults::sqlalchemy
  - defaults::psycopg2
  # testing
  - defaults::pytest
  - defaults::pytest-cov
  - defaults::pytest-pep8
  # to ditch, probably
  - defaults::numba
  - pip:
    - whatami
    - "--editable=./submissions/santi-modern/src"  # weird syntax until https://github.com/conda/conda/pull/3969 is merged
    - "--editable=./"
    # - submissions/sereina  # will need to add setup.py / make packages; it is mostly a notebook anyway