Manipulations

This category contains 15 nodes.

Speedy SMILES Clean '.' non-bonds ManipulatorStreamable

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

Speedy SMILES Clean Bonds ManipulatorStreamable

Node to clean unnecessary bonds.

Speedy SMILES Clean Charges ManipulatorStreamable

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

Speedy SMILES Clean Isotope Labels ManipulatorStreamable

Node to clean redundant leading zeros from isotopic labels

Speedy SMILES Convert D / T Pseudoatoms to Hydrogen Isotopes ManipulatorStreamable

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

Speedy SMILES Convert Hydrogen Isotopes to D / T Pseudoatoms ManipulatorStreamable

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

Speedy SMILES Convert to Scaffold ManipulatorStreamable

Node to convert SMILES strings to a scaffold

Speedy SMILES De-salt ManipulatorStreamable

Node to find largest component of SMILES by Heavy Atom Count

Speedy SMILES Dummy Atom Atom Class to Isotope Label ManipulatorStreamable

Node to move dummy atom atom class labels to isotopes

Speedy SMILES Dummy Atom Isotope to Atom Class Label ManipulatorStreamable

Node to move dummy atom isotopes to atom class labels