chemical

weisscharlesj/SciCompforChemists

Scientific Computing for Chemists is a free text for teaching basic computing skills to chemists using Python, Jupyter notebooks, and the other Python packages. This text makes use of a variety of packages including NumPy, SciPy, matplotlib, pandas, seaborn, nmrglue, SymPy, scikit-image, and scikit-learn.

suhdonghwi/3d-periodic-table

3D Periodic Table Viewer

ncbi/icn3d

web-based protein structure viewer and analysis tool interactively or in batch mode

mcocdawc/chemcoord

A python module for manipulating cartesian and internal coordinates.

BioSTEAMDevelopmentGroup/thermosteam

BioSTEAM's Premier Thermodynamic Engine

chemicaljs/chemical

Easily create your own web proxy with no experience required.

stevecalderone/Chemical-Engineering-Thermodynamics

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.

dylanwal/chemistry_drawer

Draw molecules with plotly!

coudertlab/CrystalNets.jl

A julia package for the manipulation of crystal net representations and topology

pyvandenbussche/transformers-ner

Experiment on NER task using Huggingface state-of-the-art Transformers Natural Language Models library

Metaboverse/Metaboverse

Visualization and analysis platform for metabolic data and network pattern recognition

XCH-CEB/xch-project

A high-performance chemical equation parser and balancer

kongnet/chem

Chemical Equation Balancing

mSorok/COCONUT

ipqa-research/ugropy

A Python library designed to swiftly and effortlessly obtain the UNIFAC-like groups from molecules by their names and subsequently integrate them into inputs for thermodynamic libraries. UNIFAC, PSRK, and Joback models are implemented.

biothings/mychem.info

MyChem.info: A BioThings API for chemical/drug annotations

akshay7837/ChemCal

Chemical engineering calculations as Jupyter notebook

profhsgill/pychemengg

PyChemEngg is a python-based framework to promote problem solving and critical thinking in chemical engineering.

UnixJunkie/consent

ligand-based virtual screening with consensus queries

chemicallang/chemical

Chemical Programming Language

jpk-opensource/CSG

Chemical Structure Generator

zilliz-bootcamp/chemical_similarity_search

Converting chemical formulae to fingerprints and then compared for similarity in Milvus.

Lhtie/Bio-Domain-Transfer

Implementation of NAACL 2024 main conference paper: Named Entity Recognition Under Domain Shift via Metric Learning for Life Science

weisscharlesj/ProgrammingInChem

Jupyter notebooks and data for incorporating programming into chemistry courses

abhishekvraman/Propylean

Python library to analyze chemical and related process plants.

Serg-Norseman/ChemLab

Yuchen971/Contaminant_model_brisbane_airport

Brisbane airpot Contaminant model (Flopy)

a-r-j/DrugTranslatoR

R package for translating between drug identifiers using the Chemical Translation Service (CTS)

kimariyb/kimariDraw

A Python script that processes Multiwfn spectral data and plots various spectra.

mattatlincoln/mattatlincoln.github.io

Collection of my talks and teaching at the University of Lincoln, UK.

sommaa/CKM

A series of functions to use Chemkin-like files on matlab.

suchayarj/WhatsOnYourFace

EDA on Chemicals in Cosmetic dataset and hypothesis test to identify which cosmetic company potentially used more harmful chemicals compared to other

zukahai/balance-chemical-equations-chorm-extension

Balance chemical equations is a user-friendly extension designed to effortlessly balance chemical equations, ensuring accurate representation of chemical reactions.

PaulsGitHubs/Electrophysiology-Chemical-Drug-Signal-Identification

Electrophysiology Chemical Drug Signal Identification, Fentanyl data...

Xzaohui/chemical_ner

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