Markush structure representation and storage - latest

news · 10 years ago

Marvin and JChem 5.2 has improved support for drawing and storing Markush structure features.

Markush features handled in storage, search & enumeration:

  • R-groups (nesting to any depth)
  • Atom lists, bond lists
  • Position variation bond
  • Link nodes
  • Repeating units
  • Homology groups (aryl, alkyl, etc.) - built-in and user-defined