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

v2.13.11.24 (24.11.2013)

• Made large changes to the superimposition algorithm that hopefully improve the overall results. The side effect is that for larger structures (with high degree of atom bonds), the algorithm is slower.

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

1.11.2013

• Added function ResidueIds.

23.10.2013

• Added functions IsConnected, CommonAtoms, AminoSequenceString.

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).