Third-Party Attributions & Licenses

molrs is distributed under the BSD 3-Clause License (Copyright © 2025, MolCrafts). It ports or adapts code and reference data from the projects listed here. This is the single, authoritative attribution file for molrs.

Ported / adapted — permissive licenses

Project	SPDX	Copyright	molrs modules	Upstream
RDKit	BSD-3-Clause	© 2006–2015 Rational Discovery LLC, Greg Landrum, Julie Penzotti and others	core/chem/aromaticity.rs, core/chem/gasteiger.rs, optimize/lbfgs.rs, conformer/distgeom/**, conformer/etkdg/**, ff/mmff/**, ff/constants.rs	rdkit/rdkit
freud	BSD-3-Clause	© 2010–2026 The Regents of the University of Michigan	compute/density/**, compute/diffraction/**, compute/environment/**, compute/order/**, compute/pmft/**, compute/rdf/**, compute/msd/**, core/spatial/neighbors/{aabb,filter,periodic_buffer,mod,query}.rs, core/math/{wigner3j,spherical_harmonics,diagonalize,mod}.rs	glotzerlab/freud
voro++	BSD-3-Clause-LBNL	© 2008 The Regents of the University of California, through Lawrence Berkeley National Laboratory (Chris Rycroft)	compute/voronoi/{radical,cell,mod}.rs (radical/Laguerre tessellation)	chr1shr/voro
tame	BSD-3-Clause	© Yunqi Shao	compute/jacf.rs, compute/onsager.rs, compute/persist.rs, molrs-python/src/transport.rs — Green–Kubo / Onsager / pair-persistence recipes	yqshao-archive/tame (archived)

BSD-3-Clause-LBNL adds a grant-back clause for enhancements; keep the LBNL copyright notice intact. It remains compatible with BSD-3 redistribution.

tame declares license = "BSD-3-Clause" in its pyproject.toml (it ships no standalone LICENSE file). It is an archived third-party project by Yunqi Shao.

Bundled data files

Parameter data is no longer bundled as text: since chem-perceive-14 every force-field table molrs ships is typed Rust under molrs/src/ff/params/, and the XML it used to be parsed from is deleted. The origin and licence of the numbers are unchanged by that — they travel with the numbers, so the rows below name the tables that hold them now.

File	Origin	License
molrs/src/ff/params/oplsaa.rs (was molrs/data/oplsaa.xml)	OPLS-AA atom types & typing definitions from foyer	MIT (foyer)
molrs/src/ff/params/mmff.rs (was molrs/src/ff/mmff/tables.rs + molrs/data/mmff94{,s}.xml; workspace-root data/ copies remain)	ported from RDKit Code/ForceField/MMFF/Params.cpp (MMFF94/94s tables)	BSD-3-Clause (RDKit); MMFF94 parameters © Merck / T. A. Halgren, J. Comput. Chem. 17, 490 (1996)
tests-data/ (fetched at build via scripts/fetch-test-data.sh)	chemfiles integration-test fixtures (mirrored at MolCrafts/tests-data)	CC0-1.0 (public domain)

Formula / method references (papers, no code copied)

Standard results cited in doc-comments, implemented independently: van Hove Phys. Rev. 95, 249 (1954) (compute/van_hove.rs); Racah/Edmonds Wigner-3j (core/math/wigner3j.rs); Press et al. Numerical Recipes (core/math/spherical_harmonics.rs, diagonalize.rs); Tang–Toennies DOI 10.1063/1.447150 and Thole DOI 10.1016/0301-0104(81)85176-2 as emitted by paduagroup/clandpol (ff/potential/pair/{tang_toennies,thole}.rs); NIST CODATA constants (core/units/constants.rs).

Specifications implemented (cite, not license)

SMILES/SMARTS in io/smiles/** implement the Daylight theory manual (© Daylight C.I.S. — proprietary documentation, cited only) and Weininger, J. Chem. Inf. Comput. Sci. 28, 31 (1988).