News

Mole

v2.13.9.6 (6.9.2013)

• UI: Fixed a bug with molecular surface display when changing parameters.
• UI: Added Cavity Details window.

v2.13.8.26 (26.8.2013)

• Lining residues of cavities are now exported in cavities.xml.
• Computation of physico-chemical properties of cavities.

SiteBinder

v2.13.8.6 (8.6.2013)

• Average structure is now being exported using the "Export -> CSV Info and Superimposed" function.

v2.13.7.29 (29.7.2013)

• Fixed a bug where structures could not sometimes be superimposed if all atoms were not selected.

v2.13.7.15 (15.7.2013)

• Made improvements to the superimposition algorithm.

v2.13.7.4 (4.7.2013)

• Result export now correctly exports only selected entries.

v2.13.5.22 (22.5.2013)

• An option to group structures by selected atoms.
• Fixed a bug in the Combinatorial method that made it slower than it should be.

v2.13.4.13 (13.4.2013)

• It is now possible to choose descriptor columns to be exported.

v2.13.4.12 (12.4.2013)

• Ability to set how many structures to display.
• Fixed the "T" button and it should behave more "naturally".
• Added a function to cluster motives based on their residues.

Charges

v1.13.6.26 (26.6.2013)

• Bug fix: Pearson coefficient wasn't squared.

v1.13.5.26 (26.5.2013)

• Support for the PQR file format.
• Reference charges can now be also loaded from Mol2 and PQR files (i.e. load a PDB file and use Mol2 or PQR file to load ref. charges).

v1.13.5.23 (23.5.2013)

• Comparison of "aggregate charges".

v1.13.5.19 (19.5.2013)

• Grouping of atoms into residues and other "sub-structures" and computing charges on these.
• Computation of "aggregate charges".
• 3D visualization.

MotiveQuery

23.10.2013

• Added functions IsConnected and CommonAtoms.

21.10.2013

• Added functions Star and Path.

15.7.2013

• Added the MQ.Execute function.

7.6.2013

• Added ChargeType option AminoAcids function.

30.5.2013

• Added function Filled.

23.5.2013

• Changed the name of function RegularMotive to RegularMotives.
• Changed the order of arguments to make them more consistent for "function versions" (the ones without .) of these functions: ConnectedAtoms, ConnectedResidues, AmbientAtoms, AmbientResidues, Count, Find, AtomProperty, Descriptor. Refer to MotiveQuery Language Reference.

General

26.5.2013

• Support for the PQR file format (should work in all apps, except Mole 2.0).