Macs in Chemistry

Insanely Great Science

Diversity Genie released

 

Diversity Genie is a small but powerful utility to analyze datasets of small organic molecules. Its features include:

  • Calculation and comparison of diversity of chemical sets
  • Ability to handle sets of millions of molecules
  • Sorting, slicing, and merging large SD files
  • Conversion between SMILES, InChI, and SDF formats
  • Filtering based on property values and structural uniqueness
  • Computation of 2D and 3D atomic coordinates
  • Addition/Removal of implicit hydrogens
  • Computation of molecular properties such as molecular weight, number of rotatable bonds, number of HBD, HBA, as well as other descriptors
  • Export and import of data to/from CSV files
  • Data visualization
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