Chematica is a software that uses algorithms and a collective database to predict synthesis pathways for molecules. The software development, led by Bartosz A. Grzybowski, was publicized in August 2012. In 2017, the software and database were wholly purchased by Merck KGaA , MRK.Merck KGaA to buy Chematica
by Andy Extance, at ChemistryWorld; published May 12, 2017; retrieved January 1, 2019 Since the acquisition, the software has been made commercially available as Synthia.
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Features

The software was designed to combine long synthesis paths into shorter and more economical paths. The software complements other attempts such as manual searching or semi-automated search tools. A molecule can be specified in multiple ways, including searching by

Beilstein Registry Number The Beilstein Registry Number is a way of identifying compounds similar to the CAS registry number. It is the unique identifier A unique identifier (UID) is an identifier that is guaranteed to be unique among all identifiers used for those objec ...

CAS registry number A CAS Registry Number (also referred to as CAS RN or informally CAS Number) is a unique identification number assigned by the Chemical Abstracts Service (CAS), US to every chemical substance described in the open scientific literature. It inclu ...

, chemical name, SMILES structure, or by drawing the molecule diagram itself. {{Retrieved , accessdate=2013-04-09 It supports optimization of reactions by cost. The program also supports 3D modeling of individual molecules, as well as labeling of functional groups. The program also notes regulated and unregulated compounds, and uses specialized algorithms that avoid these. It also gives the classification and reasons for regulation.

References

Chemical databases