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environment.yaml
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environment.yaml
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# Minimal Environment
channels:
- <ccdc_conda_channel> # edit as needed
- rdkit
- bioconda
- conda-forge
- defaults
dependencies:
- defaults::python=3.7 # new unreleased CSD python API installation is hard-coded for python 3.7
- defaults::pandas
## CSD python API with dependencies: https://downloads.ccdc.cam.ac.uk/documentation/API/installation_notes.html
- defaults::Pillow
- defaults::six
- defaults::lxml
- defaults::numpy
- defaults::matplotlib
- csd-python-api
# HOTSPOTS API dependancy: https://github.com/prcurran/hotspots
- rdkit::rdkit
- defaults::scipy
- defaults::scikit-learn
- defaults::scikit-image
- defaults::pandas
- defaults::cython
- conda-forge::hdbscan
- conda-forge::tqdm
- conda-forge::xmltodict
- conda-forge::hdbscan