chemistry-development-kit

There are 1 repository under chemistry-development-kit topic.

• egonw / cdkbook

  Groovy Cheminformatics with the Chemistry Development Kit

  javacheminformaticsgroovychemistrychemistry-development-kit
  Language:Groovy 39

• sebotic / cdk_pywrapper

  A Python wrapper for the Chemistry Development Kit (CDK)

  chemistryinchicdkpython-wrapperchemistry-development-kitpython3
  Language:Python 29

• alejandrosantanabonilla / pysoftk

  Python program for modelling and simulating polymers.

  physics-simulationpolymerchemistry-development-kitchemistry-moleculephysics-based
  Language:Jupyter Notebook 22

• raman-noodles / raman-spectra-decomp-analysis

  Python code to identify and calculate decomposition of materials using Raman spectroscopy

  raman-spectroscopydecomposition-productsanalysischemistry-development-kitdatadata-visualizationdata-scienceengineering-toolsanalytical-chemistryuniversity-of-washington
  Language:Jupyter Notebook 22

• jeffrichardchemistry / pyCheckmol

  Application for detecting functional groups of a molecules.

  qsarqsprcheminformaticschemistrychemistry-development-kit
  Language:Python 9

• jeffrichardchemistry / SpectraFP

  A package to perform fingerprints from spectroscopy datas.

  cheminformaticsqsardescriptorchemistrychemistry-development-kitqsprnmr-spectroscopynmr-descriptor
  Language:Jupyter Notebook 7

• dominikusbrian / MyMD

  Integrated Console for Molecular Simulations

  molecular-dynamicschemistry-development-kitmaterial-science
  Language:C++ 1

• michaelwenk / casekit

  Computational library for Computer-Assisted Structure Elucidation (CASE).

  chemistry-development-kitstructure-elucidationjavacheminformatics
  Language:Java 1

• JakeCharron / Phosgene

  discord bot back end that can retrieve 2d & 3d molecule images

  chemistry-development-kitawt-graphics2d3d
  Language:Java 0

• egonw / cdk-migration

  Repository with the Migration chapter of my CDK book.

  chemistry-development-kit