“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
“For each record from the benzodiazepine file, print the total number of heavy atoms in each...Heavy atom counts from an SD file
“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
“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
“This task uses the toolkit appropriate way of computing molecular similarities to find the 10...Find the 10 nearest neighbors in a data set
Pages in category "Cactvs/Python"
The following 15 pages are in this category, out of 15 total.