Installation

Basic install

The base package includes RDKit structural alert filters, molecular standardization via ChEMBL’s pipeline, and visualization utilities:

pip install git+https://github.com/David-Araripe/chemFilters.git

Optional extras

chemFilters uses optional dependency groups so you only install what you need:

Extra	What it adds	Install command
allfilters	molbloom, pepsift, molspotter	pip install 'chem-filters[allfilters]'
standardizers	papyrus_structure_pipeline, molvs	pip install 'chem-filters[standardizers]'
full	All of the above	pip install 'chem-filters[full]'
dev	full + pytest, ruff, isort, black	pip install 'chem-filters[dev]'
docs	sphinx, furo, myst-parser, sphinx-autodoc-typehints	pip install 'chem-filters[docs]'

From source (development)

git clone https://github.com/David-Araripe/chemFilters.git
cd chemFilters
pip install -e '.[dev]'