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Graph-based Automated Macro-Molecule Assembly
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DOI：10.1021/acs.jcim.2c00609.png)
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Abstract
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We present a general molecular framework assembly algorithm that takes a largely arbitrary molecular fragment database and a user-supplied target template graph as input. Automatic assembly of molecular fragments from the database, following a prescribed, user-supplied set of connection rules, then turns the template graph into an actual, chemically reasonable molecular framework. Assembly capabilities of our algorithm are tested by producing several abstract, closed-loop shapes. To indicate a few of many possible application areas we demonstrate a host-guest complex and a road toward catalysis. Postassembly substituent exchange can be used to produce electric fields of desired values at desired points inside the framework or at its surface as a stepping stone toward rationally designed, artificial heterogeneous catalysts.
Keywords:
ORIENTED ELECTRIC-FIELDS
RELATE 2 SETS
CHEMICAL UNIVERSE
DESIGN
DISCOVERY
PROTEINS
ROTATION
EXPLORE
SPACE
MOF
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