chemical

There are 13 repositories under chemical topic.

• lambdacasserole / avogadrio

  Worship your favorite molecule by setting it as your wallpaper.

  moleculewallpaperchemicalphpapi
  Language:JavaScript 290

• weisscharlesj / SciCompforChemists

  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.

  chemistsnmrgluescipynumpypythonjupyterlabjupyter-notebookschemistrycomputingscientific-computingsciencechemicalsimulationsjupyter-labbiochemistrytextbookbookcomputer-programming
  Language:Jupyter Notebook 178

• suhdonghwi / 3d-periodic-table

  3D Periodic Table Viewer

  3dchemicalperiodic-tablevisualization
  Language:TypeScript 151

• ncbi / icn3d

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

  icn3dwebglprotein3d-structure3d-viewerstructure-viewernucleotidechemicalprotein-viewerjupyter-notebooksnpdelphinodejsmolecular-viewerarvr
  Language:JavaScript 144

• mcocdawc / chemcoord

  A python module for manipulating cartesian and internal coordinates.

  chemicalcheminformaticschemistryphysicsphysics-simulationpythonpython-librarytheoretical-spectroscopy
  Language:Python 67

• BioSTEAMDevelopmentGroup / thermosteam

  BioSTEAM's Premier Thermodynamic Engine

  thermodynamicsreactionchemicalmixturepropertiesvapor-liquid-equilibriummaterial-and-energy-balancechemical-engineeringequations-of-stateliquid-liquid-equilibrium
  Language:Python 56

• 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.

  chemicalengineeringthermodynamicsequation-of-statepeng-robinsonpredictiveexcelvbavba-excelcalculationsmulti-componentchemical-engineeringpeng-robinson-equationmixture
  Language:Visual Basic 44

• Metaboverse / Metaboverse

  Visualization and analysis platform for metabolic data and network pattern recognition

  metabolismpattern-recognitionreactionchemicald3metabolomicsnetworknetworkxproteomicssequencing
  Language:JavaScript 38

• pyvandenbussche / transformers-ner

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

  nlpnertransformersbertchemicaldisease
  Language:Python 38

• coudertlab / CrystalNets.jl

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

  juliachemicaltopologycrystal
  Language:Julia 37

• dylanwal / chemistry_drawer

  Draw molecules with plotly!

  cheminformaticschemistrymoleculeplotlyrdkitsmileschemicalstructure
  Language:Python 33

• XCH-CEB / xch-project

  A high-performance chemical equation parser and balancer

  rust-craterustchemicalchemical-formulasequation-solverparser-librarybalancerchemistry
  Language:Rust 24

• kongnet / chem

  Chemical Equation Balancing

  chemchemicalequationbalance
  Language:JavaScript 19

• mSorok / COCONUT

  naturalproductsdatabasemongodbparserchemical
  Language:Java 17

• biothings / mychem.info

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

  apibioinformaticsbiothingschemicaldrugncats-translatorwebservice
  Language:Python 15

• ipqa-research / ugropy

  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.

  pythonthermodynamicsunifaccompoundcontributiongrouppropertiespurejobackexcessfragmentationfunctionalgibbsgrupalmoleculegroupschemicalchemical-engineeringengineering
  Language:Python 13

• akshay7837 / ChemCal

  Chemical engineering calculations as Jupyter notebook

  chemical-engineeringchemicalthermodynamics-modelsheatheatexchangerfluid-mechanics
  Language:Jupyter Notebook 12

• profhsgill / pychemengg

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

  chemicalengineeringheat-transfermass-balancesthermodynamicsmass-transferprocess-controlfluid-flowreaction-engineering
  Language:Python 9

• UnixJunkie / consent

  ligand-based virtual screening with consensus queries

  chemoinformaticsligandlbvsconsensuschemicalfingerprintmaccsecfp4ocamlmolprint2d
  Language:OCaml 8

• jpk-opensource / CSG

  Chemical Structure Generator

  csgchemicalchemicalsstructurestructure-generatorchemical-structurechemical-structuresgeneratorpythonpython3python38qtqt5pyqt5
  Language:Python 6

• weisscharlesj / ProgrammingInChem

  Jupyter notebooks and data for incorporating programming into chemistry courses

  pythonpython3jupyter-notebookjupyterlabnumpyscipymatplotlibsympychemistryscientific-computingprogramming-exerciseschemical
  Language:Jupyter Notebook 6

• zilliz-bootcamp / chemical_similarity_search

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

  chemicalsimilarity-searchfingerprintmilvusrdkitdocker
  Language:TypeScript 6

• abhishekvraman / Propylean

  Python library to analyze chemical and related process plants.

  chemicalline-sizingprocess-flow-diagramcontrol-valvespump-sizingprocess-controlmanufacturingpharmaceuticalsteady-statevessel-sizinghydraulics
  Language:Python 4

• suchayarj / WhatsOnYourFace

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

  harmful-chemicalsharmful-productschartdatasetcaliforniacosmeticcosmeticschemical
  Language:Jupyter Notebook 4

• a-r-j / DrugTranslatoR

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

  biomedical-data-sciencebiomedical-informaticschemicalchemical-identifierschemical-translation-servicecheminformaticschemistrydrug-developmentdrug-discoverydrug-repurposingidentifiersrr-package
  Language:R 3

• kimariyb / kimariDraw

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

  chemicalpython
  Language:Python 3

• mattatlincoln / mattatlincoln.github.io

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

  chemicalphysicsteaching
  Language:HTML 3

• Serg-Norseman / ChemLab

  chemicalchemical-reaction-modelchemical-kineticsvirtual-laboratory
  Language:Java 3

• sommaa / CKM

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

  chemicalchemkinengineeringmatlabthermodynamicsnasa7
  Language:MATLAB 3

• Yuchen971 / Contaminant_model_brisbane_airport

  Brisbane airpot Contaminant model (Flopy)

  chemicalgroundflowflopymacos
  Language:Python 3

• EmilioAlvizo / TermoQuimica.jl

  Paquete de equilibrio liquido/vapor

  juliachemistrychemical-engineeringchemicalvan-laarnrtl
  Language:Julia 2

• heskethrp / CRE

  Chemical Reaction Engineering Course This is a 4 credit hour course at Rowan University

  chemicalengineeringreaction
  Language:Jupyter Notebook 2

• PaulsGitHubs / Electrophysiology-Chemical-Drug-Signal-Identification

  Electrophysiology Chemical Drug Signal Identification, Fentanyl data...

  electrophysiologyartificial-intelligenceartificial-neural-networksaudio-processingbioelectricitychemicalchemical-engineeringchemical-reactionscnndeep-learningdeep-neural-networksmfccpytorchradiofrequencysignal-processingtensorflowdrug-discoverydrug-designdrug-target-interactionsdrugs
  Language:Python 2

• Xzaohui / chemical_ner

  北京大数据技能大赛

  bertchemicalcrfdeep-learninglstmmachine-learningnernlppytorchnegative-samplingsemi-supervised-learning
  Language:Python 2

• zaid-24 / Chemical-Material

  Compilation of material for chemical engineering IIT KGP

  capechemicalchemical-engineeringinstrumentationipckineticsreaction-engineeringthermodynamics
  2
• balance-chemical-equations-chorm-extension

  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.

  balance-chemical-equationschemicalchorme-extensionextensiontutorial
  Language:JavaScript 2