cheminfer
Chemical perception and chemical-state inference from molecular and periodic atomic geometries.
Status
cheminfer is in an early pre-alpha stage.
Version 0.0.1 establishes the package namespace and currently provides only minimal coordinate-validation functionality. The chemical-perception API and scientific model are not yet defined.
Intended scope
The planned scope includes inference of chemical connectivity and chemical states from molecular and periodic atomic geometries, with future treatment of relation and bond classification, bond orders, charges, periodic systems, and ambiguous chemical interpretations. This is an intended direction, not a stable API. See the development plan for the current design context.
License
cheminfer is licensed under the GNU Lesser General Public License v3 or later
(LGPL-3.0-or-later).
1 maintainer
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