Is it possible, when creating or dumping data from a database to export, for each amino acid/3Di token in a structure, the coordinate (site number) of the amino acid that was selected as the closest neighbour to the "virtual centre".
If not it would be great if this info could be dumped, along with the 3Di string and descriptor values with (for example) the "structureto3didescriptor" command.
Many thanks for any feedback and thanks for the cool software.
Is it possible, when creating or dumping data from a database to export, for each amino acid/3Di token in a structure, the coordinate (site number) of the amino acid that was selected as the closest neighbour to the "virtual centre".
If not it would be great if this info could be dumped, along with the 3Di string and descriptor values with (for example) the "structureto3didescriptor" command.
Many thanks for any feedback and thanks for the cool software.