“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
“This task uses the toolkit appropriate way of computing molecular similarities to find the 10...Find the 10 nearest neighbors in a data set
“Take a SMILES query and an SDF file; compute fingerprints for the given query and molecules from...Perform a substructure search on SDF file and report the number of false positives
Pages in category "Indigo/C++"
The following 6 pages are in this category, out of 6 total.