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Showing 2 open source projects for "clean"
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MolPrep
RDkit-based Molecule Optimization Tool (CLI) in python.
MolPrep is a powerful utility application designed to streamline the preparation and refinement of molecular geometries. With the help of RDKit, this tool enables users to load, clean, standardize, and optimize molecular structures effortlessly. Its robust design ensures scalability and efficiency, making it ideal for chemoinformatics workflows. -
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MCTDHTools
A library to easily analyse output of the Heidelberg MCTDH code
...The goal is to enable a new user to quickly get started with writing custom analysis programs. Also, it should enable more experienced users (== us) to write small, clean, and testable analysis programs, something that seems incompatible with the Fortran-77 code of the Heidelberg MCTDH package.
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