Manipulations

This category contains 16 nodes.

ManipulatorSpeedy SMILES Clean '.' non-bonds Streamable

Node to clean '.' bonds accepted by some 'relaxed' parsers

ManipulatorSpeedy SMILES Clean Bonds Streamable

Node to clean unnecessary bonds.

ManipulatorSpeedy SMILES Clean Charges Streamable

Node to clean deprecated '+++' and '---' style charges, and remove '1' from '+1' and '-1' charges.

ManipulatorSpeedy SMILES Clean Isotope Labels Streamable

Node to clean redundant leading zeros from isotopic labels

ManipulatorSpeedy SMILES Convert D / T Pseudoatoms to Hydrogen Isotopes Streamable

Node to convert the D and T pseudoatoms to 2H and 3H isotopes

ManipulatorSpeedy SMILES Convert Hydrogen Isotopes to D / T Pseudoatoms Streamable

Node to convert 2H and 3H isotopes to the D and T pseudoatoms

ManipulatorSpeedy SMILES Convert to Scaffold Streamable

Node to convert SMILES strings to a scaffold

ManipulatorSpeedy SMILES Cyclise End Atoms Streamable

Node to cyclise a SMILES string by connecting the first and last atom with a new single bond by inserting a ring closure

ManipulatorSpeedy SMILES De-salt Streamable

Node to find largest component of SMILES by Heavy Atom Count

ManipulatorSpeedy SMILES Dummy Atom Atom Class to Isotope Label Streamable

Node to move dummy atom atom class labels to isotopes