44 results
- Go to itemThis node returns the charge count(s) of a SMILES Cell. This node was developed by Vernalis Research . For feedback and more info…0
- Go to itemThis node returns the explicitly-defined chiral centre count of a SMILES Cell. This node was developed by Vernalis Research . For…0
- Go to itemThis node moves cleans leading and trailing '.' non-bond characters, and treating multiple contiguous '.' characters as a single …0
- Go to itemThis node cleans unecessary bonds: Single bonds - only retained then they are between two aromatic atoms Aromatic bonds - all rem…0
- Go to itemThis node cleans the deprecated charge style using multiple repeated '+' or '-' characters, e.g. [Fe+++] becomes [Fe+3], [O--] be…0
- Go to itemThis node moves cleans leading zeros from isotope labels. As [0Aa] is not the same as [Aa] (where Aa is any element), if only zer…0
- Go to itemThis node returns the ring count of a SMILES Cell. This node was developed by Vernalis Research . For feedback and more informati…0
- Go to itemThis node moves converts the D and T pseudoatoms to 2H and 3H isotopes This node was developed by Vernalis Research . For feedbac…0
- Go to itemThis node moves converts 2H and 3H isotopes to the D and T pseudoatoms This node was developed by Vernalis Research . For feedbac…0
- Go to itemThis node converts SMILES strings to a scaffold representation. By default, all atoms are represented as 'C' (i.e. carbon), and t…0
- Go to itemThis node cyclises a SMILES string by connecting the first and last atom with a new single bond by inserting a ring closure NB No…0
- Go to itemThis node desalts SMILES strings by splitting into their individual components and counting the number of heavy atoms in each com…0
- Go to itemThis node moves dummy atom atom classes to isotopes. Where an isotope is already present, or an (illegal!) non-numeric atom class…0
- Go to itemThis node returns the dummy atom count (i.e. '*', '[*]', '[3*]' etc) of a SMILES Cell. This node was developed by Vernalis Resear…0
- Go to itemThis node moves dummy atom isotope labels to atom classes. Where an atom class is already present, the atom is left unchanged. e.…0
- Go to itemThis node returns the C, N and/or O count(s) of a SMILES Cell. This node was developed by Vernalis Research . For feedback and mo…0
- Go to itemThis node enumerates all possible options of all explicitly defined stereocentres. Where '@' or '@@' has been used as shorthand f…0
- Go to itemThis node removes rows which do not contain explicit chiral centres This node was developed by Vernalis Research . For feedback a…0
- Go to itemThis node removes rows which do not contain explicit chiral centres This node was developed by Vernalis Research . For feedback a…0
- Go to itemThis node removes rows which do not contain double bonds with explicit geometry This node was developed by Vernalis Research . Fo…0