BuildAMol: a versatile Python toolkit for fragment-based molecular design.

ABSTRACT: In recent years computational methods for molecular modeling have become a prime focus of computational biology and cheminformatics. Many dedicated systems exist for modeling specific classes of molecules such as proteins or small drug-like ligands. These are often heavily tailored toward the automated generation of molecular structures based on some meta-input by the user and are not intended for expert-driven structure assembly. Dedicated manual or semi-automated assembly software tools exist for a variety of molecule classes but are limited in the scope of structures they can produce. In this work we present BuildAMol, a highly flexible and extendable, general-purpose fragment-based molecular assembly toolkit. Written in Python and featuring a well-documented, user-friendly API, BuildAM

SUBMITTER: Kleinschmidt N 

PROVIDER: S-EPMC11345998 | biostudies-literature | 2024 Aug

REPOSITORIES: biostudies-literature