Macs in Chemistry

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ConstruQt API

 

Just got details of an interesting service

ChemAlive (www.chemalive.com) would like to offer ConstruQt, its core molecular design tool based on quantum mechanics (QM), for trial.

Currently you can:

  • Transforms list of SMILES or InChI molecular designations into state-of-the-art 3D molecular structures in SD format
  • Manages the conformational space of the molecules with a robust shape searching algorithm
  • Generates all reasonable tautomeric forms of the molecule and prioritizes them by energy
  • Generates all diastereomeric forms of the molecules and differentiates them by energy
  • All molecules are stored in our unique database architecture making the calculations easily augmented and carried through to other processes

The last bullet point is worth noting, so don't submit anything confidential.


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