There are 13 repositories under chemical topic.
Worship your favorite molecule by setting it as your wallpaper.
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.
BioSTEAM's Premier Thermodynamic Engine
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.
A julia package for the manipulation of crystal net representations and topology
Experiment on NER task using Huggingface state-of-the-art Transformers Natural Language Models library
Visualization and analysis platform for metabolic data and network pattern recognition
Draw molecules with plotly!
A high-performance chemical equation parser and balancer
MyChem.info: A BioThings API for chemical/drug annotations
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.
Chemical engineering calculations as Jupyter notebook
PyChemEngg is a python-based framework to promote problem solving and critical thinking in chemical engineering.
ligand-based virtual screening with consensus queries
Chemical Programming Language
Chemical Structure Generator
Converting chemical formulae to fingerprints and then compared for similarity in Milvus.
Jupyter notebooks and data for incorporating programming into chemistry courses
Implementation of NAACL 2024 main conference paper: Named Entity Recognition Under Domain Shift via Metric Learning for Life Science
Python library to analyze chemical and related process plants.
R package for translating between drug identifiers using the Chemical Translation Service (CTS)
A Python script that processes Multiwfn spectral data and plots various spectra.
Collection of my talks and teaching at the University of Lincoln, UK.
EDA on Chemicals in Cosmetic dataset and hypothesis test to identify which cosmetic company potentially used more harmful chemicals compared to other
Brisbane airpot Contaminant model (Flopy)
Balance chemical equations is a user-friendly extension designed to effortlessly balance chemical equations, ensuring accurate representation of chemical reactions.
Electrophysiology Chemical Drug Signal Identification, Fentanyl data...
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