As The Results Of The Calculation

This is the tool for clustering the data in a MDB file by K-Means algorithm. As the results of the calculation, the cluster number and the center flag of each clusters are saved in the MDB file. A new Color sub-option is added to the Atoms option in popup menus in the Sequence Editor which allows the coloring of atoms without first selecting them. Search for compounds from database B that are dis-similar to compounds in database A, then remove duplicate finds from the results. Similarity is based on fingerprint similarity/tanimoto, duplicates are by SMILES, cis/trans isomerism, chirality. To use these fingerprints, download the unzip the file and "load" the SVL files. Takes each graphic object in the MOE system. Creates dummy atoms for each vertex. If you move these dummy atoms and click the "Rebuild" button, a new graphic object is created with '_edit' appended to the title. Given a database filename, dbfile, function loops through the database and performs a bond rotation conformation search on each entry. For each molecule in a database, plot the distance between the centre of mass for the ligand to the oxygen atom of the water molecules.