Package: wnpp Severity: wishlist Owner: "Maarten L. Hekkelman" <maar...@hekkelman.com>
* Package name : density-fitness Version : 1.0.0 Upstream Author : Maarten L. Hekkelman <maar...@hekkelman.com> * URL : https://github.com/PDB-REDO/density-fitness * License : BSD-2-Clause Programming Lang: C++ Description : Calculates per-residue electron density scores real-space R, real-space correlation coefficient, EDIAm, and OPIA The program density-fitness calculates electron density metrics, for main- (includes Cβ atom) and side-chain atoms of individual residues. For this calculation, the program uses the structure model in either PDB or mmCIF format and the electron density from the 2mFo-DFc and mFo-DFc maps. If these maps are not readily available, the MTZ file and model can be used to calculate maps clipper. Density-fitness support both X-ray and electron diffraction data. This program is essentially a reimplementation of _edstats_, a program available from the CCP4 suite. However, the output now contains only the RSR, SRSR and RSCC fields as in _edstats_ with the addition of EDIAm and OPIA and no longer requires pre-calculated map coefficients. The software uses libpdb-redo, libcifpp and libzeep.