<i>CrystalCMP</i>: automatic comparison of molecular structures
Ján Rohlíček, Eliška Skořepová
Abstract
software. In particular, an automatic procedure for comparison of molecular packing is presented. The key components are an automated procedure for fragment selection and the replacement of the angle calculation by root-mean-square deviation of atomic positions. The procedure was tested on a large data set taken from the Cambridge Structural Database (CSD) and the results of all the comparisons were saved as an HTML page, which is freely available on the web. The analysis of the results allowed estimation of the threshold for identification of identical packing and allowed duplicates and entries with potentially incorrect space groups to be found in the CSD.
Topics & Concepts
Computer scienceSet (abstract data type)Identification (biology)Selection (genetic algorithm)Data miningSoftwareKey (lock)AlgorithmFragment (logic)Root mean squareArtificial intelligencePhysicsProgramming languageOperating systemBotanyBiologyQuantum mechanicsCrystallography and molecular interactionsComputational Drug Discovery MethodsX-ray Diffraction in Crystallography