NMRdock: Lightweight and Modular NMR Processing

Abstract

ABSTRACTNMR is a widely employed tool in chemistry, biology, and physics for the study of molecular structure and dynamics. Advances in computation have produced scores of software programs necessary for the processing and analysis of NMR data. However, the production of NMR software has been largely overseen by academic labs, each with their own preferred OS, environment, and dependencies. This lack of broader standardization and the complexity of installing and maintaining NMR-related software creates a barrier of entry into the field. To further complicate matters, as computation evolves, many aging software packages become deprecated. To reduce the barrier for newcomers and to prevent deprecation of aging software, we have created the NMRdock container. NMRdock utilizes containerization to package NMR processing and analysis programs into a single, easy-to-install Docker image that can be run on any modern OS. The current image contains two bedrock NMR data processing programs (NMRPipe and NMRFAM Sparky). However, future development of NMRdock aims to add modules for additional analysis programs to build a library of tools in a standardized and easy-to-implement manner. NMRdock is open source and free to download at https://compbiocore.github.io/nmrdock/.