chemical
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Scientific Computing for Chemists text for teaching basic computing skills to chemistry students using Python, Jupyter notebooks, and the SciPy stack. This text makes use of a variety of packages including NumPy, SciPy, matplotlib, pandas, seaborn, NMRglue, SymPy, scikit-image, and scikit-learn.
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Aug 8, 2024 - Jupyter Notebook
web-based protein structure viewer and analysis tool interactively or in batch mode
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Aug 5, 2024 - JavaScript
A python module for manipulating cartesian and internal coordinates.
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May 8, 2024 - Python
BioSTEAM's Premier Thermodynamic Engine
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Aug 5, 2024 - Python
User Defined Functions for multi-component thermodynamic calculations of the Predictive Peng-Robinson 1978 Equation of State. Clean VBA functions - no UI changes and no pop up messages. Errors are reported in cell comments. Import Math.bas, ModArraySupport.bas and ChemE_Functions.bas into PData.xlsx and save as xlsm or simply download PData.xlsm.
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Oct 18, 2018 - Visual Basic
Visualization and analysis platform for metabolic data and network pattern recognition
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Jun 18, 2024 - JavaScript
A high-performance chemical equation parser and balancer
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Jan 16, 2023 - Rust
MyChem.info: A BioThings API for chemical/drug annotations
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Aug 13, 2024 - Python
A Python library designed to swiftly and effortlessly obtain the UNIFAC groups from molecules by their names and subsequently integrate them into inputs for thermodynamic libraries.
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Apr 24, 2024 - Python
Chemical engineering calculations as Jupyter notebook
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Sep 5, 2020 - Jupyter Notebook
PyChemEngg is a python-based framework to promote problem solving and critical thinking in chemical engineering.
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Oct 26, 2021 - Python
ligand-based virtual screening with consensus queries
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Oct 27, 2023 - OCaml
Converting chemical formulae to fingerprints and then compared for similarity in Milvus.
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Aug 10, 2021 - TypeScript
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