NodeCanvas Molecular Descriptors

Source

Calculates molecular descriptors.

Backend implementation

utilities/canvasMolDescriptors
canvasMolDescriptors is used to implement this node.
Input ports
  1. Molecules in Maestro, SMILES or SD format Type: Data
    Input Molecules in Maestro, SMILES or SD format
Output ports
  1. Molecular Descriptors Type: Data
    All calculated Molecular Descriptors
  2. Molecules failed to generate molecular descriptors Type: Data
    molecules failed to generate molecular descriptors
  1. MM Conformational search 1-4
    jcmozzic > Public > Schrodinger workflow examples > Molecular Mechanics > Conformational search > MM Conformational search 1-4
  2. Cheminformatics
    yipy0005 > Public > Cheminformatics
  3. Database preparation 1-2
    Label compounds from a single vendor. Prepare and filter compounds by various criteria. Based on: Clark, D.E.; Higgs, C.…
    jcmozzic > Public > Schrodinger workflow examples > Real world > Database preparation > Database preparation 1-2
  4. Database preparation 1-3
    Label compounds from a single vendor. Prepare and filter compounds by various criteria. Based on: Clark, D.E.; Higgs, C.…
    jcmozzic > Public > Schrodinger workflow examples > Real world > Database preparation > Database preparation 1-3