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338 Database entries



PLATON


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OS: Linux, Windows, Mac, ...

License: free for academic user





PLATON implements the following features:

A large variety of standard geometrical calculations, either fully automatic or as specified in detail.
Intramolecular Geometry
Inter-molecular contacts
Coordination Geometry
MolFit

Descriptors
R/S-determination
Puckering descriptors
Coordination descriptors

Tests
ADDSYM (building on Yvon LePage's powerful published MISSYM (C) algorithm)
VOIDS
TLS-Rigid group analysis
Hirshfeld Rigid Bond
TwinRotMat: Check for (analysis of) unresolved twinning based on '.fcf' data.

Utilities
Cell transformation
SHELXL input etc.), PDB & CIF output
Pathway to the CSD to search related structures.

Graphics
Automatic labelled 'ORTEP-lookalike plots
The molecular graphics program PLUTON
NEWMAN plots
Contoured Fourier maps
Inspection for completeness of the dataset with ASYM-VIEW

Several filters
Exact (analytical/ de Meulenaer & Tompa) face-indexed correction for absorption
DELABS (the locally modified Walker & Stuart DIFABS technique for empirical absorption correction)
Psi-scan based correction for absorption
Correction with MULABS using multiple scanned reflections following the Blessing algorithm
SQUEEZE for handling disordered solvents (= BYPASS procedure, (v.d. Sluis & Spek, Acta Cryst. (1990), A46, 194)).

Validation
Validation checks for data supplied in CIF-Format, implementing most published tests done in Chester on papers submitted for publication in Acta Cryst + a large number of 'PLATON-related' tests.

Publication
Supplementary Material
CIF-generation for Acta Cryst C

Interfaces to other Packages
POVRAY
RASMOL
RASTER3D
CSD-QUEST
F3D

The SYSTEM-S Interface

Data reduction of CAD4 data (program HELENA)

http://www.cryst.chem.uu.nl/platon/



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