“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 goals of this task are to show how to read molecules from a SMILES file and how to get the...Ring counts in a SMILES file
“A number of molecular descriptors are based on how many times a given SMARTS pattern is uniquely...Unique SMARTS matches against a SMILES string
“The input file is SD file from the benzodiazepine data set, available directly from . Every...Working with SD tag data
Pages in category "Cactvs/Tcl"
The following 18 pages are in this category, out of 18 total.