Molecule auto-correction to facilitate molecular design

Ensuring that computationally designed molecules are chemically reasonable is at best cumbersome. We present a molecule correction algorithm that morphs invalid molecular graphs into structurally related valid analogs. The algorithm is implemented as a tree search, guided by a set of policies to min...

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Veröffentlicht in:	Journal of computer-aided molecular design 2024-12, Vol.38 (1), p.10, Article 10
Hauptverfasser:	Kerstjens, Alan, De Winter, Hans
Format:	Artikel
Sprache:	eng
Schlagworte:	Algorithms Animal Anatomy Chemistry Chemistry and Materials Science Computational Chemistry Computer Applications in Chemistry Computer-Aided Design Design Dictionaries Error correction Histology Morphology Pharmaceutical sciences Physical Chemistry
Online-Zugang:	Volltext
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