XChem Align

Tools to generate data suitable for loading into Fragalysis.

This supersedes Fragalysis-API.

See:

Contributors:

Name		Name	Last commit message	Last commit date
Latest commit History 983 Commits
.github/workflows		.github/workflows
config/pdb-depo		config/pdb-depo
docs		docs
pdb-deposition/data/A71EV2A		pdb-deposition/data/A71EV2A
scripts		scripts
src		src
test-data		test-data
tests		tests
.gitignore		.gitignore
.pre-commit-config.yaml		.pre-commit-config.yaml
.readthedocs.yaml		.readthedocs.yaml
CLAUDE.md		CLAUDE.md
LICENSE		LICENSE
README.md		README.md
config-example.yaml		config-example.yaml
environment.yaml		environment.yaml
example-simple.tgz		example-simple.tgz
pyproject.toml		pyproject.toml
requirements.txt		requirements.txt
xchem_operations.json		xchem_operations.json
xtalform_example.yaml		xtalform_example.yaml
xtalforms_example.md		xtalforms_example.md

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