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Molecule metadata

You can view metadata for a given molecule by clicking the Metadata button in the UI. For example, this will list data about, in the case of proteins, how it was imaged using crystallography, Cryo-EM etc. You can find more information using the database buttons, e.g. ones labeled PDBe, PubChem, DrugBank, RSCB etc. Which of these are present, and what metadata is available depends on molecule type, and information provided in its source file. Generally Metadata is robust for protein files from RCSB PDB, but may be sparse or non-existant for small molecules.

Small molecule characterization

When Molchanica opens a small organic molecule, it characterizes its broad features, and displays them under its entry in the sidebar. See below for an example displaying two molecules, and the features it's characterized:

Small molecule characterization

Some things it can list:

  • Atom count
  • Molecular weight
  • Rings, broken down symbolically by atom count and aromaticity
  • Fused ring systems; these are counted independently of individual rings.
  • Amine groups
  • Amide groups
  • Imine-like, Pyrrole-like, and pyridine-line nitrogens
  • Carbonyl groups
  • hydroxyl groups
  • Less-common atoms like Sulfur, Phosophorus, and Chlorine
  • Halogens