LINTools v0.3.1

This release of LINTools contains some major updates to the functionality and user friendliness of the software, such as

• configuration file
• more choice in colorschemes for the plots
• numeric output files from the analysis process
• conda installation

LINTools Core

This is a release of LINTools that contains the core functionality of the program. This includes:

• importing simulation data
• analysing basic protein-ligand interactions - hydrophobic interactions and hydrogen bonding
• plotting three types of residue plots ("amino", "domains", "clock")
• drawing the 2D ligand
• finding the 2D coordinates of protein plots
• producing the final figure with ligand and protein plot
• basic testsuite

Fixed bugs:

• The size of the figure will increase if there is a high number of plots to include
• Residues of unknown type are coloured pink in the "amino" diagrams
• Figure size is calculated from the positions of the residue plots so that the final figure is not cut too small

LINTools v1.0

This is the first full release of LINTools (Ligand Interaction Network Tools). As suggested by the title, this script will analyse and display protein-ligand interactions from single frames or trajectories. Therefore, it is possible to view dynamic 3D data from molecular dynamics simulations in 2D static representation of ligand molecule and the surrounding residues.
At the moment, LINTools will analyse occurrence of residues within cutoff and RMSF (root-mean-square fluctuation) of ligand atoms in the trajectory, as well as display hydrogen bonds.

As this is the first release, it has not been tested on a large number of input files, therefore bugs may occur. If this happens, please post an issue, so we can fix it and further improve the script.

More explanation about how to use the script can be found in the README and wiki.

Happy plotting!

The LINTools Team