xchem-chimp 1.0.0

XChem CHIMP

CHiMP (Crystal Hits in My Plate) is a deep learning system to help researchers work with micrographs of protein crystallisation experiments. XChem CHiMP consists of one component:

1. CHiMP Detector. This uses an object detection network to find the position of any crystals and drops in the image and uses this information to calculate a coordinate for dispensing compound using the Echo.

Installation

pip install chimpflow

chimpflow --version

Model dataset

wget https://zenodo.org/record/7810708/files/2022-12-07_CHiMP_Mask_R_CNN_XChem_50eph_VMXi_finetune_DICT_NZ.pytorch?download=1

Running

rm -rf detector_output
python -m detect_folder_chimp \
    --echo --preview \
    --num_classes=3 \
    --MODEL_PATH=src/xchem_chimp/detector/model/2022-12-07_CHiMP_Mask_R_CNN_XChem_50eph_VMXi_finetune_DICT_NZ.pytorch \
    --IMAGE_PATH=tests/SubwellImages/97wo_2021-09-14_RI1000-0276-3drop

you can expect something like:

20-Mar-23 08:09:21 - INFO - Loading libraries...
20-Mar-23 08:09:21 - DEBUG - Loading model from src/xchem_chimp/detector/model/2022-12-07_CHiMP_Mask_R_CNN_XChem_50eph_VMXi_finetune_DICT_NZ.pytorch
20-Mar-23 08:09:21 - INFO - Making directory for detector output: /27/xchem-chimp/detector_output
20-Mar-23 08:09:21 - DEBUG - extracting coordinates...
20-Mar-23 08:09:25 - DEBUG - create_detector_output_dict: 97wo_01A_1.jpg - Number of objects found: 33
20-Mar-23 08:09:25 - DEBUG - 1 drops, 32 crystals over prob threshold
20-Mar-23 08:09:26 - DEBUG - Extracting Echo coordinate from distance transform.
20-Mar-23 08:09:27 - DEBUG - Calculating well centroids...
20-Mar-23 08:09:27 - DEBUG - Loading background images
20-Mar-23 08:09:27 - DEBUG - Well centroid found at (504, 600)

Development questions

• Is the folder src/xchem_chimp/detector/background_images needed in the distribution?

• Where best to put model_file for unit testing?

• Is torchvision a necessary dependency for runtime?

• How are the model files built?

• Why are there so many mypy problems in coord_generator.py and detector_utils.py?

• How significant is this: DeprecationWarning: Please use gaussian_filter from the scipy.ndimage namespace, the scipy.ndimage.filters namespace is deprecated.

• Do we need to keep anything in the zocalo directory?

• Is there some example image where target_position is properly calculated?

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