PyPept: a python library to generate atomistic 2D and 3D representations of peptides.

ABSTRACT: We present pyPept, a set of executables and underlying python-language classes to easily create, manipulate, and analyze peptide molecules using the FASTA, HELM, or recently-developed BILN notations. The framework enables the analysis of both pure proteinogenic peptides as well as those with non-natural amino acids, including support to assemble a customizable monomer library, without requiring programming. From line notations, a peptide is transformed into a molecular graph for 2D depiction tasks, the calculation of physicochemical properties, and other systematic analyses or processing pipelines. The package includes a module to rapidly generate approximate peptide conformers by incorporating secondary structure restraints either given by the user or predicted via pyPept, and a wrapper t

SUBMITTER: Ochoa R 

PROVIDER: S-EPMC10498622 | biostudies-literature | 2023 Sep

REPOSITORIES: biostudies-literature