conformer-generation

There are 0 repository under conformer-generation topic.

• basf / autoadsorbate

  Chemical intuition for surface science in a package.

  atomistic-modellingatomistic-simulationsconformer-generationdataset-generationsmiles-stringssurface-detection
  Language:Jupyter Notebook 44

• EPiCs-group / epic-mace

  Python package for the automated screening and discovery of octahedral and square-planar mononuclear metal complexes.

  conformer-generationstereomer-searchingmetal-complexes
  Language:Python 1
• QueueTY

  zestym3m3s / QueueTY

  QueueTY (pronounced Cutie, short for Queue, Thank You) is a program that enables users to automate computational calculations of molecules using Vconf, turbomole and COSMOtherm.

  automationchemistrycomptoxcomputational-chemistryconformer-generationconformerspfassgeturbomolecosmothermqueuetyvconf
  Language:Python 0