“The input file is SD file from the benzodiazepine data set, available directly from . Every...Working with SD tag data
“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
“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
“Use the toolkit's preferred comparison method to compare two different molecules for similarity...Report the similarity between two structures
“For each record from the benzodiazepine file, print the total number of heavy atoms in each...Heavy atom counts from an SD file
“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
Pages in category "Cactvs/Tcl"
The following 18 pages are in this category, out of 18 total.