Rapid Exploration of the Assembly Chemical Space of Molecular Graphs

Quantifying how hard it is to build a molecular graph matters for biosignature detection, chemical complexity, and cheminformatics. We present an exact, scalable algorithm to compute the molecular assembly index (MA), which prioritizes the largest duplicate subgraphs, represents fragmentation with a...

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التفاصيل البيبلوغرافية
المؤلف الرئيسي:	Ian Seet (22799538) (author)
مؤلفون آخرون:	Keith Y. Patarroyo (22799541) (author), Gage Siebert (22799544) (author), Sara I. Walker (4514239) (author), Leroy Cronin (538206) (author)
منشور في:	2025
الموضوعات:	Biochemistry Biotechnology Computational Biology Space Science Biological Sciences not elsewhere classified Chemical Sciences not elsewhere classified Information Systems not elsewhere classified previous algorithms would molecular graphs quantifying molecular graph matters largest duplicate subgraphs dynamic programming via chain lower bound bound heuristic guided 500 da range molecular assembly index joint assembly overlap assembly chemical space yields exact mas chemical space assembly states chemical complexity tanimoto similarity scale exploration represents fragmentation rapid exploration profiling time prior methods practical tool organic molecules memory scaling magnitude faster like metric hash table g ., ecfp fingerprints conditional addition compute mas biosignature detection advances turn 6 orders 50 bonds
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Rapid Exploration of the Assembly Chemical Space of Molecular Graphs

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