DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure format
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Nov 5, 2024 - Python
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cclib
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Stand-alone thermochemistry in python for ORCA and Gaussian.
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Oct 21, 2024 - Python
Framework to build chemistry logfile data repository and access it through web
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Aug 31, 2017 - Python
Scripts for parsing and formatting output files from different computational chemistry packages
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Aug 14, 2023 - Python
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