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 443 Commits
.github/workflows		.github/workflows
scripts		scripts
src		src
test-data		test-data
tests		tests
.gitignore		.gitignore
.pre-commit-config.yaml		.pre-commit-config.yaml
ALGORITHM-GUIDE.md		ALGORITHM-GUIDE.md
DEV-GUIDE.md		DEV-GUIDE.md
LICENSE		LICENSE
README.md		README.md
USER-GUIDE.md		USER-GUIDE.md
config-example.yaml		config-example.yaml
config_schema.json		config_schema.json
environment.yaml		environment.yaml
example-simple.tgz		example-simple.tgz
pyproject.toml		pyproject.toml
xtalform_example.yaml		xtalform_example.yaml
xtalforms_example.md		xtalforms_example.md

xchem/xchem-align