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http://www.ccp4.ac.uk/html/refmac5/description.html
A molecular refinement program with two main modes: REVIEW, which checks and updates the input model to establish that the geometric restraints can be properly set up, and REFINE mode, which is the standard mode and documented in keywords. In REVIEW users can: check model coordinates and write an extended output set of coordinates, find disulphide bonds and other covalent links, cis-peptides, output the sequence and REMARK records. In REFINEMENT mode users can carry out rigid body, tls, restrained or unrestrained refinement against Xray data, or idealisation of a macromolecular structure. Also in REFINEMENT mode, Refmac produces an MTZ output file containing weighted coefficients for SigmaA weighted mFo-DFcalc and 2mFo-DFcalc maps. The program is supported by CCP4.
Proper citation: Refmac (RRID:SCR_014225) Copy
Web server for macromolecular structure model optimisation and databank of optimised structure models. Focuses on automating final steps of crystallographic process: optimisation of structure model through refinement, rebuilding, and validation. Can automatically optimise most of crystallographic structure models based on input model and diffraction data. Web server works on user provided data, databank has updated versions of Protein Data Bank entries based on original experimental data that were deposited with atomic coordinates in PDB.
Proper citation: PDB-REDO (RRID:SCR_018936) Copy
https://github.com/howisonlab/softcite-dataset
Gold standard dataset of software mentions in research publications. Provides dataset of annotated software mentions from full text academic literature in biomedicine and economics directly converted from published PDFs with reproducible infrastructure. Includes provenance, and is formatted for immediately usefulness in NLP. Useful for supervised learning at scale.
Proper citation: SoftCite (RRID:SCR_024411) Copy
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