“A SMILES string is a way to represent a 2D molecular graph as a 1D string. In most cases there...Convert a SMILES string to canonical SMILES
“Use the toolkit's preferred comparison method to compare two different molecules for similarity...Report the similarity between two structures
“Convert a SMILES file (yet to be determined) into an SD file. The conversion must do its best to...Convert SMILES file to SD file
“This task is meant to give examples of how to add and delete atoms and bonds from the molecular...Break rotatable bonds and report the fragments
“Ertl, Rohde, and Selzer (J. Med. Chem., 43:3714-3717, 2000) published an algorithm for fast...Calculate TPSA
Pages in category "Cactvs/Tcl"
The following 18 pages are in this category, out of 18 total.