chimpflow 1.1.1

XChem Business Knowledge Unit. Service, Client, API, persistent store.

XChem Business Knowledge Unit. Service, Client, API, persistent store.

Installation

pip install chimpflow

chimpflow --version

Model file for xchem-chimp

The model file is saved in:

https://gitlab.diamond.ac.uk/xchem/xchem-chimp-models

This file is too large for github.

For GitHub pytest to find the file in its CI/CD Actions, this file has been uploaded to zenodo:

https://zenodo.org/record/7810708/2022-12-07_CHiMP_Mask_R_CNN_XChem_50eph_VMXi_finetune_DICT_NZ.pytorch

The tests/conftest.py fetches this file automatically.

Documentation

See https://www.cs.diamond.ac.uk/chimpflow for more detailed documentation.

Building and viewing the documents locally:

git clone git+https://gitlab.diamond.ac.uk/scisoft/bxflow/chimpflow.git
cd chimpflow
virtualenv /scratch/$USER/venv/chimpflow
source /scratch/$USER/venv/chimpflow/bin/activate
pip install -e .[dev]
make -f .chimpflow/Makefile validate_docs
browse to file:///scratch/$USER/venvs/chimpflow/build/html/index.html

Topics for further documentation:

• TODO list of improvements

• change log