“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
“The input file is SD file from the benzodiazepine data set, available directly from . Every...Working with SD tag data
“A number of molecular descriptors are based on how many times a given SMARTS pattern is uniquely...Unique SMARTS matches against a SMILES string
“For each record from the benzodiazepine file, print the total number of heavy atoms in each...Heavy atom counts from an SD file
Pages in category "Cactvs/Tcl"
The following 18 pages are in this category, out of 18 total.